tert-butyl N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate

C16H20ClN3O3 — CID 162645342

IUPACtert-butyl N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N
InChIInChI=1S/C16H20ClN3O3/c1-16(2,3)23-15(22)20-13(14(21)19-8-7-18)10-11-5-4-6-12(17)9-11/h4-6,9,13H,8,10H2,1-3H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyQBRDBTFKFVEHCQ-ZDUSSCGKSA-N
MW337.81 g/mol
LogP2.42
Rot. Bonds5

About tert-butyl N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 162645342) has the molecular formula C16H20ClN3O3 and a molecular weight of 337.81 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
PubChem CID162645342
Molecular FormulaC16H20ClN3O3
Molecular Weight337.81 g/mol
Exact Mass337.12
IUPAC Nametert-butyl N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N
InChIInChI=1S/C16H20ClN3O3/c1-16(2,3)23-15(22)20-13(14(21)19-8-7-18)10-11-5-4-6-12(17)9-11/h4-6,9,13H,8,10H2,1-3H3,(H,19,21)(H,20,22)/t13-/m0/s1
InChIKeyQBRDBTFKFVEHCQ-ZDUSSCGKSA-N
XLogP2.42
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-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

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-phenylethyl]carbamate
CID 9904539
tert-butyl N-[(1S)-1-[(2-oxoethyl)carbamoyl]-2-phenylethyl]carbamate
CID 11702249
tert-butyl N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58336634
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(3-fluorophenyl)ethyl]carbamate
CID 11493500
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(4-phenylphenyl)ethyl]carbamate
CID 11494632
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(2-fluorophenyl)ethyl]carbamate
CID 11537070
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(3-phenylphenyl)ethyl]carbamate
CID 11646581
tert-butyl N-[(S)-[(cyanomethyl)carbamoyl](phenyl)methyl]carbamate
CID 11659287
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-phenylpropyl]carbamate
CID 11666846
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(4-fluorophenyl)ethyl]carbamate
CID 11709547
Dipeptidyl nitrile inhibitor, 5
CID 44224115
Dipeptidyl nitrile inhibitor, 6
CID 44224116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate (CID 162645342) is tert-butyl N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N.
What is the InChIKey of tert-butyl N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is QBRDBTFKFVEHCQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20ClN3O3/c1-16(2,3)23-15(22)20-13(14(21)19-8-7-18)10-11-5-4-6-12(17)9-11/h4-6,9,13H,8,10H2,1-3H3,(H,19,21)(H,20,22)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 337.81 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(3-chlorophenyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 162645342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).