butyl N-(2-oxoethyl)carbamate

C7H13NO3 — CID 14103200

IUPACbutyl N-(2-oxoethyl)carbamate
SMILESCCCCOC(=O)NCC=O
InChIInChI=1S/C7H13NO3/c1-2-3-6-11-7(10)8-4-5-9/h5H,2-4,6H2,1H3,(H,8,10)
InChIKeyOIPMLYHGBADVSS-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.71
Rot. Bonds5

About butyl N-(2-oxoethyl)carbamate

butyl N-(2-oxoethyl)carbamate (PubChem CID 14103200) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is butyl N-(2-oxoethyl)carbamate.

Molecular Properties

Compound Namebutyl N-(2-oxoethyl)carbamate
PubChem CID14103200
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Namebutyl N-(2-oxoethyl)carbamate
SMILESCCCCOC(=O)NCC=O
InChIInChI=1S/C7H13NO3/c1-2-3-6-11-7(10)8-4-5-9/h5H,2-4,6H2,1H3,(H,8,10)
InChIKeyOIPMLYHGBADVSS-UHFFFAOYSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl N-(2-oxoethyl)carbamate 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

tert-butyl N-(2-oxoethyl)carbamate
CID 4247255
Butyl ethylcarbamate
CID 14811667
methyl N-(1-oxobutan-2-yl)carbamate
CID 10654337
methyl N-(1-oxopropan-2-yl)carbamate
CID 10678272
ethyl N-(3-oxopropyl)carbamate
CID 11116184
propyl N-ethylcarbamate
CID 12728793
(S)-methyl 1-oxopropan-2-ylcarbamate
CID 14264583
butyl N-(2-amino-2-oxoethyl)carbamate
CID 17932700
butan-2-yl N-(2-oxoethyl)carbamate
CID 18422632
Methyl formylmethylcarbamate
CID 19994812
butyl N-(1-oxopropan-2-yl)carbamate
CID 20035510
propyl N-(2-oxoethyl)carbamate
CID 21559944

Frequently Asked Questions

What is the IUPAC name of butyl N-(2-oxoethyl)carbamate?
The IUPAC name of butyl N-(2-oxoethyl)carbamate (CID 14103200) is butyl N-(2-oxoethyl)carbamate.
What is the SMILES notation for butyl N-(2-oxoethyl)carbamate?
The canonical SMILES for butyl N-(2-oxoethyl)carbamate is CCCCOC(=O)NCC=O.
What is the InChIKey of butyl N-(2-oxoethyl)carbamate?
The InChIKey is OIPMLYHGBADVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-2-3-6-11-7(10)8-4-5-9/h5H,2-4,6H2,1H3,(H,8,10).
What are the key properties of butyl N-(2-oxoethyl)carbamate?
butyl N-(2-oxoethyl)carbamate has a molecular weight of 159.19 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(2-oxoethyl)carbamate is sourced from PubChem (CID 14103200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).