benzyl N-(6-oxohexyl)carbamate

C14H19NO3 — CID 11391023

IUPACbenzyl N-(6-oxohexyl)carbamate
SMILESO=CCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3/c16-11-7-2-1-6-10-15-14(17)18-12-13-8-4-3-5-9-13/h3-5,8-9,11H,1-2,6-7,10,12H2,(H,15,17)
InChIKeyXPGMGPSEWHRDSL-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.67
Rot. Bonds8

About benzyl N-(6-oxohexyl)carbamate

benzyl N-(6-oxohexyl)carbamate (PubChem CID 11391023) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is benzyl N-(6-oxohexyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(6-oxohexyl)carbamate
PubChem CID11391023
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namebenzyl N-(6-oxohexyl)carbamate
SMILESO=CCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C14H19NO3/c16-11-7-2-1-6-10-15-14(17)18-12-13-8-4-3-5-9-13/h3-5,8-9,11H,1-2,6-7,10,12H2,(H,15,17)
InChIKeyXPGMGPSEWHRDSL-UHFFFAOYSA-N
XLogP2.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

MG-132
CID 462382
Calpeptin
CID 73364
4-(((Benzyloxy)carbonyl)amino)butanoic acid
CID 21184
Benzyl Cyanomethylcarbamate
CID 244143
6-(((Phenylmethoxy)carbonyl)amino)hexanoic acid
CID 74758
MG-115
CID 9868928
Benzyl (2-oxopropyl)carbamate
CID 22747857
Leucine, N-carboxy-, N-benzyl ester, L-
CID 74840
benzyl N-(2-hydroxyethyl)carbamate
CID 280458
Benzyloxycarbonyl-leucyl-leucyl-norleucinal
CID 11754711
benzyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-methylbutyl]carbamate
CID 11702208
(S)-Benzyl (1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 2755911

Frequently Asked Questions

What is the IUPAC name of benzyl N-(6-oxohexyl)carbamate?
The IUPAC name of benzyl N-(6-oxohexyl)carbamate (CID 11391023) is benzyl N-(6-oxohexyl)carbamate.
What is the SMILES notation for benzyl N-(6-oxohexyl)carbamate?
The canonical SMILES for benzyl N-(6-oxohexyl)carbamate is O=CCCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(6-oxohexyl)carbamate?
The InChIKey is XPGMGPSEWHRDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c16-11-7-2-1-6-10-15-14(17)18-12-13-8-4-3-5-9-13/h3-5,8-9,11H,1-2,6-7,10,12H2,(H,15,17).
What are the key properties of benzyl N-(6-oxohexyl)carbamate?
benzyl N-(6-oxohexyl)carbamate has a molecular weight of 249.31 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(6-oxohexyl)carbamate is sourced from PubChem (CID 11391023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).