CAS 182120-89-4|methyl 2-{[(tert-butoxycarbonyl)amino]methyl}-1,3-oxazole-4-carboxylate|methyl 2-({[(tert-butoxy)carbonyl]amino}methyl)-1,3-oxazole-4-carboxylate|Methyl 2-{[(tert-butoxycarbonyl)amin...

General Information

Structure

Molecular Formula

C₁₁H₁₆N₂O₅

Molecular Mass

256.25514

Exact Mass

256.10592162

Charge

InChI

InChI=1S/C11H16N2O5/c1-11(2,3)18-10(15)12-5-8-13-7(6-17-8)9(14)16-4/h6H,5H2,1-4H3,(H,12,15)

InChIKey

LBMUDSGZSJTLCL-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1coc(n1)CNC(=O)OC(C)(C)C

Isomeric Smiles

o1c(nc(c1)C(=O)OC)CNC(=O)OC(C)(C)C

Calculated Properties

JChem

Acid pKa

12.693527

H Acceptors

H Donor

LogD (pH = 5.5)

0.79549676

LogD (pH = 7.4)

0.7954948

Log P

0.79549676

Molar Refractivity

61.0941

Polarizability

23.857246

Polar Surface Area

90.66

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

methyl 2-({[(tert-butoxy)carbonyl]amino}methyl)-1,3-oxazole-4-carboxylate

Synonyms

Methyl 2-{[(tert-butoxycarbonyl)amino]methyl}-1,3-oxazole-4-carboxylateMethyl 2-(aminomethyl)-1,3-oxazole-4-carboxylate, 2-BOC protected

IUPAC Traditional name

methyl 2-{[(tert-butoxycarbonyl)amino]methyl}-1,3-oxazole-4-carboxylate

Names and Identifiers

Registration numbers

CAS Number

182120-89-4

PubChem CID

11065028

PubChem SID

162074407

Registration numbers

Properties

Safety Information

Storage Warning

Irritant

Properties

Related Proteins

Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:87296