[methyl(4-oxobutanoyl)amino] formate

C6H9NO4 — CID 142314404

IUPAC[methyl(4-oxobutanoyl)amino] formate
SMILESCN(OC=O)C(=O)CCC=O
InChIInChI=1S/C6H9NO4/c1-7(11-5-9)6(10)3-2-4-8/h4-5H,2-3H2,1H3
InChIKeyDLUZIHZHNKKKAV-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.49
Rot. Bonds5

About [methyl(4-oxobutanoyl)amino] formate

[methyl(4-oxobutanoyl)amino] formate (PubChem CID 142314404) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is [methyl(4-oxobutanoyl)amino] formate.

Molecular Properties

Compound Name[methyl(4-oxobutanoyl)amino] formate
PubChem CID142314404
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name[methyl(4-oxobutanoyl)amino] formate
SMILESCN(OC=O)C(=O)CCC=O
InChIInChI=1S/C6H9NO4/c1-7(11-5-9)6(10)3-2-4-8/h4-5H,2-3H2,1H3
InChIKeyDLUZIHZHNKKKAV-UHFFFAOYSA-N
XLogP-0.49
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [methyl(4-oxobutanoyl)amino] formate?
The IUPAC name of [methyl(4-oxobutanoyl)amino] formate (CID 142314404) is [methyl(4-oxobutanoyl)amino] formate.
What is the SMILES notation for [methyl(4-oxobutanoyl)amino] formate?
The canonical SMILES for [methyl(4-oxobutanoyl)amino] formate is CN(OC=O)C(=O)CCC=O.
What is the InChIKey of [methyl(4-oxobutanoyl)amino] formate?
The InChIKey is DLUZIHZHNKKKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-7(11-5-9)6(10)3-2-4-8/h4-5H,2-3H2,1H3.
What are the key properties of [methyl(4-oxobutanoyl)amino] formate?
[methyl(4-oxobutanoyl)amino] formate has a molecular weight of 159.14 g/mol, XLogP of -0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(4-oxobutanoyl)amino] formate is sourced from PubChem (CID 142314404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).