benzyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate

C17H21N3O3 — CID 11602113

IUPACbenzyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate
SMILESN#CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C17H21N3O3/c18-11-12-19-15(21)17(9-5-2-6-10-17)20-16(22)23-13-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-10,12-13H2,(H,19,21)(H,20,22)
InChIKeyKYSYABZOHYNMCH-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.26
Rot. Bonds5

About benzyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate

benzyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate (PubChem CID 11602113) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is benzyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate
PubChem CID11602113
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namebenzyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate
SMILESN#CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C17H21N3O3/c18-11-12-19-15(21)17(9-5-2-6-10-17)20-16(22)23-13-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-10,12-13H2,(H,19,21)(H,20,22)
InChIKeyKYSYABZOHYNMCH-UHFFFAOYSA-N
XLogP2.26
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

MG-132
CID 462382
Mdl-28170
CID 72430
Calpeptin
CID 73364
Mdl 201053
CID 122019
Carbobenzoxycarbonyl-phenylalanyl-alaninyldiazomethane
CID 155664
Benzyloxycarbonyl-L-phenylalanine
CID 70878
MG-115
CID 9868928
MG-262
CID 490002
(1-(1-Methyl-4,5-Dioxo-Pent-2-Enylcarbamoyl)-2-Phenyl-Ethyl)-Carbamic Acid Benzyl Ester
CID 5287438
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619
Z-Phe-Leu-OH
CID 7272330
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate (CID 11602113) is benzyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate is N#CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1.
What is the InChIKey of benzyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate?
The InChIKey is KYSYABZOHYNMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c18-11-12-19-15(21)17(9-5-2-6-10-17)20-16(22)23-13-14-7-3-1-4-8-14/h1,3-4,7-8H,2,5-6,9-10,12-13H2,(H,19,21)(H,20,22).
What are the key properties of benzyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate?
benzyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate has a molecular weight of 315.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(cyanomethylcarbamoyl)cyclohexyl]carbamate is sourced from PubChem (CID 11602113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).