methyl N-(1-oxopent-4-en-2-yl)carbamate

C7H11NO3 — CID 87321879

IUPACmethyl N-(1-oxopent-4-en-2-yl)carbamate
SMILESC=CCC(C=O)NC(=O)OC
InChIInChI=1S/C7H11NO3/c1-3-4-6(5-9)8-7(10)11-2/h3,5-6H,1,4H2,2H3,(H,8,10)
InChIKeyGVOFQZQEZVWZIS-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.49
Rot. Bonds4

About methyl N-(1-oxopent-4-en-2-yl)carbamate

methyl N-(1-oxopent-4-en-2-yl)carbamate (PubChem CID 87321879) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is methyl N-(1-oxopent-4-en-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(1-oxopent-4-en-2-yl)carbamate
PubChem CID87321879
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Namemethyl N-(1-oxopent-4-en-2-yl)carbamate
SMILESC=CCC(C=O)NC(=O)OC
InChIInChI=1S/C7H11NO3/c1-3-4-6(5-9)8-7(10)11-2/h3,5-6H,1,4H2,2H3,(H,8,10)
InChIKeyGVOFQZQEZVWZIS-UHFFFAOYSA-N
XLogP0.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-(1-oxopent-4-en-2-yl)carbamate?
The IUPAC name of methyl N-(1-oxopent-4-en-2-yl)carbamate (CID 87321879) is methyl N-(1-oxopent-4-en-2-yl)carbamate.
What is the SMILES notation for methyl N-(1-oxopent-4-en-2-yl)carbamate?
The canonical SMILES for methyl N-(1-oxopent-4-en-2-yl)carbamate is C=CCC(C=O)NC(=O)OC.
What is the InChIKey of methyl N-(1-oxopent-4-en-2-yl)carbamate?
The InChIKey is GVOFQZQEZVWZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-4-6(5-9)8-7(10)11-2/h3,5-6H,1,4H2,2H3,(H,8,10).
What are the key properties of methyl N-(1-oxopent-4-en-2-yl)carbamate?
methyl N-(1-oxopent-4-en-2-yl)carbamate has a molecular weight of 157.17 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1-oxopent-4-en-2-yl)carbamate is sourced from PubChem (CID 87321879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).