benzyl N-(3-methyl-2-oxohex-5-enyl)carbamate

C15H19NO3 — CID 165468756

IUPACbenzyl N-(3-methyl-2-oxohex-5-enyl)carbamate
SMILESC=CCC(C)C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO3/c1-3-7-12(2)14(17)10-16-15(18)19-11-13-8-5-4-6-9-13/h3-6,8-9,12H,1,7,10-11H2,2H3,(H,16,18)
InChIKeyJQXILDCGGZLFRV-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.69
Rot. Bonds7

About benzyl N-(3-methyl-2-oxohex-5-enyl)carbamate

benzyl N-(3-methyl-2-oxohex-5-enyl)carbamate (PubChem CID 165468756) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is benzyl N-(3-methyl-2-oxohex-5-enyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-methyl-2-oxohex-5-enyl)carbamate
PubChem CID165468756
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Namebenzyl N-(3-methyl-2-oxohex-5-enyl)carbamate
SMILESC=CCC(C)C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C15H19NO3/c1-3-7-12(2)14(17)10-16-15(18)19-11-13-8-5-4-6-9-13/h3-6,8-9,12H,1,7,10-11H2,2H3,(H,16,18)
InChIKeyJQXILDCGGZLFRV-UHFFFAOYSA-N
XLogP2.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-[(2R)-1-oxo-1-phenylpent-4-en-2-yl]carbamate
CID 86614018
benzyl N-(2-aminoprop-2-enyl)carbamate
CID 146420722
2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid
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(2S)-3-methyl-2-[2-(phenylmethoxycarbonylamino)pent-4-enoylamino]butanoic acid
CID 20662989
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
2-hydroxypropyl 2-(phenylmethoxycarbonylamino)acetate
CID 151400994
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-methyl-2-oxohex-5-enyl)carbamate?
The IUPAC name of benzyl N-(3-methyl-2-oxohex-5-enyl)carbamate (CID 165468756) is benzyl N-(3-methyl-2-oxohex-5-enyl)carbamate.
What is the SMILES notation for benzyl N-(3-methyl-2-oxohex-5-enyl)carbamate?
The canonical SMILES for benzyl N-(3-methyl-2-oxohex-5-enyl)carbamate is C=CCC(C)C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(3-methyl-2-oxohex-5-enyl)carbamate?
The InChIKey is JQXILDCGGZLFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-7-12(2)14(17)10-16-15(18)19-11-13-8-5-4-6-9-13/h3-6,8-9,12H,1,7,10-11H2,2H3,(H,16,18).
What are the key properties of benzyl N-(3-methyl-2-oxohex-5-enyl)carbamate?
benzyl N-(3-methyl-2-oxohex-5-enyl)carbamate has a molecular weight of 261.32 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-methyl-2-oxohex-5-enyl)carbamate is sourced from PubChem (CID 165468756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).