(2S,4S)-4-(4-bromo-2-methylphenoxy)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid|(2S,4S)-4-(4-bromo-2-methylphenoxy)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid|(2S,4S)-4-(4-Bromo...

General Information

Structure

Molecular Formula

C₁₇H₂₂BrNO₅

Molecular Mass

400.26428

Exact Mass

399.06813481

Charge

InChI

InChI=1S/C17H22BrNO5/c1-10-7-11(18)5-6-14(10)23-12-8-13(15(20)21)19(9-12)16(22)24-17(2,3)4/h5-7,12-13H,8-9H2,1-4H3,(H,20,21)/t12-,13-/m0/s1

InChIKey

OMZNUEOYQKKGLQ-STQMWFEESA-N

Canonic Smiles

Brc1ccc(c(c1)C)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O

Isomeric Smiles

N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c(cc(cc1)Br)C

Calculated Properties

JChem

Acid pKa

3.2413034

H Acceptors

H Donor

LogD (pH = 5.5)

1.4162749

LogD (pH = 7.4)

0.21679243

Log P

3.6546798

Molar Refractivity

91.3012

Polarizability

35.80487

Polar Surface Area

76.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(2S,4S)-4-(4-bromo-2-methylphenoxy)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid

IUPAC Traditional name

(2S,4S)-4-(4-bromo-2-methylphenoxy)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid

Synonyms

(2S,4S)-4-(4-Bromo-2-methylphenoxy)-1-(tert-butoxycarbonyl)-2-pyrrolidinecarboxylic acid

Names and Identifiers

Registration numbers

PubChem CID

26192728

PubChem SID

160984583

MDL Number

MFCD08687024

Registration numbers

Properties

Safety Information

Storage Warning

IRRITANT

TSCA Listed

false

MSDS Link

Download link

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:21276