benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate

C11H12N4O3 — CID 135023789

IUPACbenzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N=[N+]=[N-]
InChIInChI=1S/C11H12N4O3/c1-8(10(16)14-15-12)13-11(17)18-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,17)/t8-/m0/s1
InChIKeyREXKGDFNUFJKLS-QMMMGPOBSA-N
MW248.24 g/mol
LogP2.14
Rot. Bonds4

About benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate (PubChem CID 135023789) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate
PubChem CID135023789
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Namebenzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)N=[N+]=[N-]
InChIInChI=1S/C11H12N4O3/c1-8(10(16)14-15-12)13-11(17)18-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,17)/t8-/m0/s1
InChIKeyREXKGDFNUFJKLS-QMMMGPOBSA-N
XLogP2.14
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[1-(carbonazidoylamino)-3-methylbutyl]carbamate
CID 102160280
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
S-phenyl 2-(phenylmethoxycarbonylamino)propanethioate
CID 100973313
benzyl N-(4-chloro-3-oxobutan-2-yl)carbamate
CID 14021709
acetyl chloride;2-(phenylmethoxycarbonylamino)propanoic acid
CID 71437616
benzyl N-[(2S)-4-chloro-3-oxobutan-2-yl]carbamate
CID 5491980
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 58773464
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
CID 73292966
[1-azido-1-(phenylmethoxycarbonylamino)propan-2-yl] acetate
CID 71762421

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate (CID 135023789) is benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)N=[N+]=[N-].
What is the InChIKey of benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate?
The InChIKey is REXKGDFNUFJKLS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-8(10(16)14-15-12)13-11(17)18-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,17)/t8-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate has a molecular weight of 248.24 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-azido-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 135023789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).