benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate

C16H21ClN2O3 — CID 96552542

IUPACbenzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate
SMILESO=C(CCl)N[C@H]1CCCC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21ClN2O3/c17-10-15(20)18-13-8-4-5-9-14(13)19-16(21)22-11-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,18,20)(H,19,21)/t13-,14+/m0/s1
InChIKeyMUMYDKYDNWFAFS-UONOGXRCSA-N
MW324.81 g/mol
LogP2.58
Rot. Bonds5

About benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate

benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate (PubChem CID 96552542) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate
PubChem CID96552542
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Namebenzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate
SMILESO=C(CCl)N[C@H]1CCCC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21ClN2O3/c17-10-15(20)18-13-8-4-5-9-14(13)19-16(21)22-11-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,18,20)(H,19,21)/t13-,14+/m0/s1
InChIKeyMUMYDKYDNWFAFS-UONOGXRCSA-N
XLogP2.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]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

2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 96552250
benzyl N-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]cyclohexyl]carbamate
CID 68827567
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
benzyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;oxalic acid
CID 91810202
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883
benzyl N-[(1S,2S,3S)-2,3-dihydroxycyclohexyl]carbamate
CID 57331884
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(2S)-2-formylcyclohexyl]carbamate
CID 89323392
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
2-phenyl-N-[(1S,2S)-2-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 1011315
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
cis-(1R,2S)-2-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
CID 11921385

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate (CID 96552542) is benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate is O=C(CCl)N[C@H]1CCCC[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate?
The InChIKey is MUMYDKYDNWFAFS-UONOGXRCSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c17-10-15(20)18-13-8-4-5-9-14(13)19-16(21)22-11-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11H2,(H,18,20)(H,19,21)/t13-,14+/m0/s1.
What are the key properties of benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate?
benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate has a molecular weight of 324.81 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2S)-2-[(2-chloroacetyl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 96552542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).