benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate

C13H15NO3 — CID 58214768

IUPACbenzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
SMILESC/C=C(/NC(=O)OCc1ccccc1)C(C)=O
InChIInChI=1S/C13H15NO3/c1-3-12(10(2)15)14-13(16)17-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3,(H,14,16)/b12-3+
InChIKeyYHDSCUKSLLGJAC-KGVSQERTSA-N
MW233.27 g/mol
LogP2.41
Rot. Bonds4

About benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate

benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate (PubChem CID 58214768) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
PubChem CID58214768
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namebenzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
SMILESC/C=C(/NC(=O)OCc1ccccc1)C(C)=O
InChIInChI=1S/C13H15NO3/c1-3-12(10(2)15)14-13(16)17-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3,(H,14,16)/b12-3+
InChIKeyYHDSCUKSLLGJAC-KGVSQERTSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 15663847
benzyl N-[(E)-3-oxo-1-phenylbut-1-en-2-yl]carbamate
CID 24978272
(E)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoic acid
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methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
benzyl N-[(Z)-1-phenylprop-1-enyl]carbamate
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benzyl N-[(Z)-4-oxotridec-2-en-3-yl]carbamate
CID 140853677
benzyl N-(2-methylprop-2-enoyl)carbamate
CID 11321946
benzyl acetate
CID 8785
benzyl N-[(Z)-3-oxo-1-phenylbut-1-enyl]carbamate
CID 71620202
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637
benzyl N-[2-(tert-butylamino)-2-oxoacetyl]carbamate
CID 102231478
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate?
The IUPAC name of benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate (CID 58214768) is benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate?
The canonical SMILES for benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate is C/C=C(/NC(=O)OCc1ccccc1)C(C)=O.
What is the InChIKey of benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate?
The InChIKey is YHDSCUKSLLGJAC-KGVSQERTSA-N. The full InChI is InChI=1S/C13H15NO3/c1-3-12(10(2)15)14-13(16)17-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3,(H,14,16)/b12-3+.
What are the key properties of benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate?
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate has a molecular weight of 233.27 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate is sourced from PubChem (CID 58214768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).