2-oxobutylcarbamic acid

C5H9NO3 — CID 87278919

IUPAC2-oxobutylcarbamic acid
SMILESCCC(=O)CNC(=O)O
InChIInChI=1S/C5H9NO3/c1-2-4(7)3-6-5(8)9/h6H,2-3H2,1H3,(H,8,9)
InChIKeyFQVWMXMEOIYZDZ-UHFFFAOYSA-N
MW131.13 g/mol
LogP0.23
Rot. Bonds3

About 2-oxobutylcarbamic acid

2-oxobutylcarbamic acid (PubChem CID 87278919) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is 2-oxobutylcarbamic acid.

Molecular Properties

Compound Name2-oxobutylcarbamic acid
PubChem CID87278919
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name2-oxobutylcarbamic acid
SMILESCCC(=O)CNC(=O)O
InChIInChI=1S/C5H9NO3/c1-2-4(7)3-6-5(8)9/h6H,2-3H2,1H3,(H,8,9)
InChIKeyFQVWMXMEOIYZDZ-UHFFFAOYSA-N
XLogP0.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-oxobutylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-oxo-N-(2-oxobutyl)acetamide
CID 22335308
hydrogen peroxide;pentan-3-one
CID 18361632
2-(methylamino)-N-[2-oxo-2-(2-oxobutylamino)ethyl]acetamide
CID 175620098
2,3-dimethyl-N-(2-oxobutyl)but-2-enamide
CID 91262324
3,3-dimethyl-N-(2-oxobutyl)butanamide
CID 149102417
1-(iodoamino)butan-2-one
CID 147536342
cyclohexane;ethylcarbamic acid
CID 175403786
(2-ethoxy-2-oxoethyl)carbamic acid
CID 18800943
ethylcarbamic acid;yttrium
CID 147921444
N-[2-oxo-2-[[2-oxo-2-[[2-oxo-2-(2-oxobutylamino)ethyl]amino]ethyl]amino]ethyl]-2-(propan-2-ylamino)acetamide
CID 163498678
molecular hydrogen;N-(2-oxobutyl)-2-phenylacetamide
CID 144547081
benzene;pentan-3-one
CID 67378865

Frequently Asked Questions

What is the IUPAC name of 2-oxobutylcarbamic acid?
The IUPAC name of 2-oxobutylcarbamic acid (CID 87278919) is 2-oxobutylcarbamic acid.
What is the SMILES notation for 2-oxobutylcarbamic acid?
The canonical SMILES for 2-oxobutylcarbamic acid is CCC(=O)CNC(=O)O.
What is the InChIKey of 2-oxobutylcarbamic acid?
The InChIKey is FQVWMXMEOIYZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-2-4(7)3-6-5(8)9/h6H,2-3H2,1H3,(H,8,9).
What are the key properties of 2-oxobutylcarbamic acid?
2-oxobutylcarbamic acid has a molecular weight of 131.13 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobutylcarbamic acid is sourced from PubChem (CID 87278919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).