benzyl N-[(E)-2-hydroxy-5-oxopent-3-enyl]carbamate

C13H15NO4 — CID 11139516

IUPACbenzyl N-[(E)-2-hydroxy-5-oxopent-3-enyl]carbamate
SMILESO=C/C=C/C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO4/c15-8-4-7-12(16)9-14-13(17)18-10-11-5-2-1-3-6-11/h1-8,12,16H,9-10H2,(H,14,17)/b7-4+
InChIKeyONNZFGKOHDWGCI-QPJJXVBHSA-N
MW249.27 g/mol
LogP1.03
Rot. Bonds6

About benzyl N-[(E)-2-hydroxy-5-oxopent-3-enyl]carbamate

benzyl N-[(E)-2-hydroxy-5-oxopent-3-enyl]carbamate (PubChem CID 11139516) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is benzyl N-[(E)-2-hydroxy-5-oxopent-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E)-2-hydroxy-5-oxopent-3-enyl]carbamate
PubChem CID11139516
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namebenzyl N-[(E)-2-hydroxy-5-oxopent-3-enyl]carbamate
SMILESO=C/C=C/C(O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H15NO4/c15-8-4-7-12(16)9-14-13(17)18-10-11-5-2-1-3-6-11/h1-8,12,16H,9-10H2,(H,14,17)/b7-4+
InChIKeyONNZFGKOHDWGCI-QPJJXVBHSA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2R,3S)-2,3-dihydroxypent-4-enyl]carbamate
CID 14701263
benzyl N-[3-(2-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855539
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-[(3S)-3-hydroxypent-4-enyl]carbamate
CID 11042699
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
benzyl N-(2,3-dioxopropyl)carbamate
CID 105477006
benzyl N-(2-amino-2-phenylethyl)carbamate
CID 19016786
(2S)-2-fluoro-3-(phenylmethoxycarbonylamino)propanoic acid
CID 14683731
benzyl N-[(3R)-3-hydroxy-5-oxopentyl]carbamate
CID 153495639
benzyl N-[3-(4-formylphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855537

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-2-hydroxy-5-oxopent-3-enyl]carbamate?
The IUPAC name of benzyl N-[(E)-2-hydroxy-5-oxopent-3-enyl]carbamate (CID 11139516) is benzyl N-[(E)-2-hydroxy-5-oxopent-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[(E)-2-hydroxy-5-oxopent-3-enyl]carbamate?
The canonical SMILES for benzyl N-[(E)-2-hydroxy-5-oxopent-3-enyl]carbamate is O=C/C=C/C(O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-2-hydroxy-5-oxopent-3-enyl]carbamate?
The InChIKey is ONNZFGKOHDWGCI-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H15NO4/c15-8-4-7-12(16)9-14-13(17)18-10-11-5-2-1-3-6-11/h1-8,12,16H,9-10H2,(H,14,17)/b7-4+.
What are the key properties of benzyl N-[(E)-2-hydroxy-5-oxopent-3-enyl]carbamate?
benzyl N-[(E)-2-hydroxy-5-oxopent-3-enyl]carbamate has a molecular weight of 249.27 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-2-hydroxy-5-oxopent-3-enyl]carbamate is sourced from PubChem (CID 11139516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).