(3-nitrophenyl)methyl N-[(1R,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]carbamate

C17H20N4O5 — CID 87984188

IUPAC(3-nitrophenyl)methyl N-[(1R,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]carbamate
SMILESN#CCNC(=O)[C@H]1CCCC[C@H]1NC(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O5/c18-8-9-19-16(22)14-6-1-2-7-15(14)20-17(23)26-11-12-4-3-5-13(10-12)21(24)25/h3-5,10,14-15H,1-2,6-7,9,11H2,(H,19,22)(H,20,23)/t14-,15+/m0/s1
InChIKeyGFHBYOGESDXDNF-LSDHHAIUSA-N
MW360.37 g/mol
LogP2.02
Rot. Bonds6

About (3-nitrophenyl)methyl N-[(1R,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]carbamate

(3-nitrophenyl)methyl N-[(1R,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]carbamate (PubChem CID 87984188) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is (3-nitrophenyl)methyl N-[(1R,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]carbamate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl N-[(1R,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]carbamate
PubChem CID87984188
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name(3-nitrophenyl)methyl N-[(1R,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]carbamate
SMILESN#CCNC(=O)[C@H]1CCCC[C@H]1NC(=O)OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H20N4O5/c18-8-9-19-16(22)14-6-1-2-7-15(14)20-17(23)26-11-12-4-3-5-13(10-12)21(24)25/h3-5,10,14-15H,1-2,6-7,9,11H2,(H,19,22)(H,20,23)/t14-,15+/m0/s1
InChIKeyGFHBYOGESDXDNF-LSDHHAIUSA-N
XLogP2.02
TPSA134.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-N-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide
CID 87877407
N-(cyanomethyl)-2-[2-(3-nitrophenyl)phenyl]cyclohexane-1-carboxamide
CID 11473943
trans-(3-nitrophenyl)methyl (1R,2R)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylate
CID 51643658
2-amino-N-[(3-nitrophenyl)methyl]cyclopentane-1-carboxamide
CID 64824627
cis-(1R,2S)-2-(phenylmethoxycarbonylamino)cyclopentane-1-carboxylate
CID 11921385
N-(2-aminocyclohexyl)-2-(3-nitrophenyl)acetamide
CID 104541060
benzyl N-[(1S,2S)-2-[(4-nitrophenyl)sulfonylamino]cyclohexyl]carbamate
CID 177357731
trans-(1S,2S)-N-(cyanomethyl)-2-[(4-nitrophenyl)-sulfanylmethyl]cyclohexane-1-carboxamide
CID 87700330
benzyl N-[(1R)-2-[[(R)-cyano(phenyl)methyl]carbamoyl]cyclohexyl]carbamate
CID 10111041
N-[2-(aminomethyl)cyclohexyl]-2-(3-nitrophenyl)acetamide
CID 115737499
2,6-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-4-methoxybenzamide
CID 18417047
(4-nitrophenyl)methyl N-cyclopentylcarbamate
CID 142246098

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl N-[(1R,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]carbamate?
The IUPAC name of (3-nitrophenyl)methyl N-[(1R,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]carbamate (CID 87984188) is (3-nitrophenyl)methyl N-[(1R,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]carbamate.
What is the SMILES notation for (3-nitrophenyl)methyl N-[(1R,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]carbamate?
The canonical SMILES for (3-nitrophenyl)methyl N-[(1R,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]carbamate is N#CCNC(=O)[C@H]1CCCC[C@H]1NC(=O)OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl N-[(1R,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]carbamate?
The InChIKey is GFHBYOGESDXDNF-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H20N4O5/c18-8-9-19-16(22)14-6-1-2-7-15(14)20-17(23)26-11-12-4-3-5-13(10-12)21(24)25/h3-5,10,14-15H,1-2,6-7,9,11H2,(H,19,22)(H,20,23)/t14-,15+/m0/s1.
What are the key properties of (3-nitrophenyl)methyl N-[(1R,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]carbamate?
(3-nitrophenyl)methyl N-[(1R,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]carbamate has a molecular weight of 360.37 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl N-[(1R,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]carbamate is sourced from PubChem (CID 87984188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).