benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate

C16H23ClN2O3 — CID 153296021

IUPACbenzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate
SMILESC[C@@H]1CC[C@@](O)(CNCl)[C@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H23ClN2O3/c1-12-7-8-16(21,11-18-17)14(9-12)19-15(20)22-10-13-5-3-2-4-6-13/h2-6,12,14,18,21H,7-11H2,1H3,(H,19,20)/t12-,14-,16-/m1/s1
InChIKeyMZNZYKZAAOJGHG-XNRPHZJLSA-N
MW326.82 g/mol
LogP2.58
Rot. Bonds5

About benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate

benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate (PubChem CID 153296021) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate
PubChem CID153296021
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Namebenzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate
SMILESC[C@@H]1CC[C@@](O)(CNCl)[C@H](NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H23ClN2O3/c1-12-7-8-16(21,11-18-17)14(9-12)19-15(20)22-10-13-5-3-2-4-6-13/h2-6,12,14,18,21H,7-11H2,1H3,(H,19,20)/t12-,14-,16-/m1/s1
InChIKeyMZNZYKZAAOJGHG-XNRPHZJLSA-N
XLogP2.58
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]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-[2-hydroxy-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-methylsulfonylcyclohexyl]carbamate
CID 156696691
benzyl N-(3-methylcyclohexyl)carbamate
CID 67989254
1-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 165465604
(1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 118663296
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl 1-hydroxy-4-methylcyclohexane-1-carboxylate
CID 175022873
benzyl N-[3-[(1-hydroxycyclopentyl)methylamino]cyclobutyl]carbamate
CID 103393492
benzyl N-[(1S,6S)-6-hydroxy-6-methylcyclohex-3-en-1-yl]carbamate
CID 10956332
benzyl N-[4-[(dimethylamino)methyl]-4-hydroxycyclohexyl]carbamate
CID 134282830
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate?
The IUPAC name of benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate (CID 153296021) is benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate?
The canonical SMILES for benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate is C[C@@H]1CC[C@@](O)(CNCl)[C@H](NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate?
The InChIKey is MZNZYKZAAOJGHG-XNRPHZJLSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-12-7-8-16(21,11-18-17)14(9-12)19-15(20)22-10-13-5-3-2-4-6-13/h2-6,12,14,18,21H,7-11H2,1H3,(H,19,20)/t12-,14-,16-/m1/s1.
What are the key properties of benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate?
benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate has a molecular weight of 326.82 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,2R,5R)-2-[(chloroamino)methyl]-2-hydroxy-5-methylcyclohexyl]carbamate is sourced from PubChem (CID 153296021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).