CAS 114214-69-6|tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate|tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate|3-Hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester|tert-butyl ...

General Information

Structure

Molecular Formula

C₁₀H₁₉NO₃

Molecular Mass

201.26276

Exact Mass

201.13649347

Charge

InChI

InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h8,12H,4-7H2,1-3H3

InChIKey

HKIGXXRMJFUUKV-UHFFFAOYSA-N

Canonic Smiles

OCC1CCN(C1)C(=O)OC(C)(C)C

Isomeric Smiles

C1C(CN(C1)C(=O)OC(C)(C)C)CO

Calculated Properties

JChem

Acid pKa

15.428293

H Acceptors

H Donor

LogD (pH = 5.5)

0.46596298

LogD (pH = 7.4)

0.46596298

Log P

0.46596298

Molar Refractivity

53.531

Polarizability

20.97339

Polar Surface Area

49.77

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate

IUPAC name

tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate

Synonyms

3-Hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl estertert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate3-Hydroxymethyl-pyrrolidine-1-carboxylic acid tert-butyl ester1-Boc-3-hydroxymethylpyrrolidineN-Boc-DL-beta-prolinol(±)-1-Boc-3-pyrrolidinemethanol1-Boc-3-(Hydroxymethyl)pyrrolidine

Names and Identifiers

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number

Registration numbers

Properties

Physical Property

Hydrophobicity(logP)

0.841

Boiling Point

285-291°C

Density

1.089

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

ADE000016

Other Notes
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Legal Information
Product of Adesis

Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC Traditional name

tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate

IUPAC name

tert-butyl 3-(hydroxymethyl)pyrrolidine-1-carboxylate

Synonyms

Registration numbers

PubChem CID

PubChem SID

CAS Number

MDL Number

Properties

Physical Property

Hydrophobicity(logP)

0.841

Boiling Point

285-291°C

Density

1.089

Molecule Details

Sigma Aldrich

ADE000016

References

PubChem Literature

No Data Available

Click here to submit data

Bioactivity

PubChem BioAssay

Molecule

ID:15475