benzyl N-[1-(2-oxoethylcarbamoyl)cyclohexyl]carbamate

C17H22N2O4 — CID 90665735

IUPACbenzyl N-[1-(2-oxoethylcarbamoyl)cyclohexyl]carbamate
SMILESO=CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C17H22N2O4/c20-12-11-18-15(21)17(9-5-2-6-10-17)19-16(22)23-13-14-7-3-1-4-8-14/h1,3-4,7-8,12H,2,5-6,9-11,13H2,(H,18,21)(H,19,22)
InChIKeyHVVTXVHIKQLAKZ-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.93
Rot. Bonds6

About benzyl N-[1-(2-oxoethylcarbamoyl)cyclohexyl]carbamate

benzyl N-[1-(2-oxoethylcarbamoyl)cyclohexyl]carbamate (PubChem CID 90665735) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is benzyl N-[1-(2-oxoethylcarbamoyl)cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(2-oxoethylcarbamoyl)cyclohexyl]carbamate
PubChem CID90665735
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namebenzyl N-[1-(2-oxoethylcarbamoyl)cyclohexyl]carbamate
SMILESO=CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIInChI=1S/C17H22N2O4/c20-12-11-18-15(21)17(9-5-2-6-10-17)19-16(22)23-13-14-7-3-1-4-8-14/h1,3-4,7-8,12H,2,5-6,9-11,13H2,(H,18,21)(H,19,22)
InChIKeyHVVTXVHIKQLAKZ-UHFFFAOYSA-N
XLogP1.93
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 462382
CID 462382
CID 72430
CID 72430
CID 73364
CID 73364
CID 122019
CID 122019
CID 155664
CID 155664
CID 9871747
CID 9871747
CID 70878
CID 70878
CID 9868928
CID 9868928
CID 490002
CID 490002
CID 444425
CID 444425
CID 5287438
CID 5287438
CID 5289424
CID 5289424

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(2-oxoethylcarbamoyl)cyclohexyl]carbamate?
The IUPAC name of benzyl N-[1-(2-oxoethylcarbamoyl)cyclohexyl]carbamate (CID 90665735) is benzyl N-[1-(2-oxoethylcarbamoyl)cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[1-(2-oxoethylcarbamoyl)cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[1-(2-oxoethylcarbamoyl)cyclohexyl]carbamate is O=CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1.
What is the InChIKey of benzyl N-[1-(2-oxoethylcarbamoyl)cyclohexyl]carbamate?
The InChIKey is HVVTXVHIKQLAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-12-11-18-15(21)17(9-5-2-6-10-17)19-16(22)23-13-14-7-3-1-4-8-14/h1,3-4,7-8,12H,2,5-6,9-11,13H2,(H,18,21)(H,19,22).
What are the key properties of benzyl N-[1-(2-oxoethylcarbamoyl)cyclohexyl]carbamate?
benzyl N-[1-(2-oxoethylcarbamoyl)cyclohexyl]carbamate has a molecular weight of 318.37 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(2-oxoethylcarbamoyl)cyclohexyl]carbamate is sourced from PubChem (CID 90665735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).