methyl(4-oxobutyl)carbamic acid

C6H11NO3 — CID 88506933

IUPACmethyl(4-oxobutyl)carbamic acid
SMILESCN(CCCC=O)C(=O)O
InChIInChI=1S/C6H11NO3/c1-7(6(9)10)4-2-3-5-8/h5H,2-4H2,1H3,(H,9,10)
InChIKeyXAWLOHXVFDUJRP-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.58
Rot. Bonds4

About methyl(4-oxobutyl)carbamic acid

methyl(4-oxobutyl)carbamic acid (PubChem CID 88506933) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is methyl(4-oxobutyl)carbamic acid.

Molecular Properties

Compound Namemethyl(4-oxobutyl)carbamic acid
PubChem CID88506933
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Namemethyl(4-oxobutyl)carbamic acid
SMILESCN(CCCC=O)C(=O)O
InChIInChI=1S/C6H11NO3/c1-7(6(9)10)4-2-3-5-8/h5H,2-4H2,1H3,(H,9,10)
InChIKeyXAWLOHXVFDUJRP-UHFFFAOYSA-N
XLogP0.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl(4-oxobutyl)carbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl(4-oxobutyl)carbamic acid?
The IUPAC name of methyl(4-oxobutyl)carbamic acid (CID 88506933) is methyl(4-oxobutyl)carbamic acid.
What is the SMILES notation for methyl(4-oxobutyl)carbamic acid?
The canonical SMILES for methyl(4-oxobutyl)carbamic acid is CN(CCCC=O)C(=O)O.
What is the InChIKey of methyl(4-oxobutyl)carbamic acid?
The InChIKey is XAWLOHXVFDUJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-7(6(9)10)4-2-3-5-8/h5H,2-4H2,1H3,(H,9,10).
What are the key properties of methyl(4-oxobutyl)carbamic acid?
methyl(4-oxobutyl)carbamic acid has a molecular weight of 145.16 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(4-oxobutyl)carbamic acid is sourced from PubChem (CID 88506933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).