benzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate

C17H21NO3 — CID 87766641

IUPACbenzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate
SMILESO=C=CCC1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H21NO3/c19-12-4-7-14-8-10-16(11-9-14)18-17(20)21-13-15-5-2-1-3-6-15/h1-6,14,16H,7-11,13H2,(H,18,20)
InChIKeyJXAXCHLSNHCBPM-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.25
Rot. Bonds5

About benzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate

benzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate (PubChem CID 87766641) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is benzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate
PubChem CID87766641
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namebenzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate
SMILESO=C=CCC1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C17H21NO3/c19-12-4-7-14-8-10-16(11-9-14)18-17(20)21-13-15-5-2-1-3-6-15/h1-6,14,16H,7-11,13H2,(H,18,20)
InChIKeyJXAXCHLSNHCBPM-UHFFFAOYSA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
[4-(phenylmethoxycarbonylamino)cyclohexyl]methylazanium
CID 86306720
benzyl N-(4-propylcyclohexyl)carbamate
CID 130580975
benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
2-[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]acetic acid
CID 165486263
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(2-aminospiro[2.5]octan-6-yl)carbamate
CID 130138434
benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408
benzyl N-(3-iodocyclobutyl)carbamate
CID 177035256
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate (CID 87766641) is benzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate is O=C=CCC1CCC(NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate?
The InChIKey is JXAXCHLSNHCBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c19-12-4-7-14-8-10-16(11-9-14)18-17(20)21-13-15-5-2-1-3-6-15/h1-6,14,16H,7-11,13H2,(H,18,20).
What are the key properties of benzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate?
benzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate has a molecular weight of 287.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate is sourced from PubChem (CID 87766641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).