propyl N-formylcarbamate

C5H9NO3 — CID 54081827

IUPACpropyl N-formylcarbamate
SMILESCCCOC(=O)NC=O
InChIInChI=1S/C5H9NO3/c1-2-3-9-5(8)6-4-7/h4H,2-3H2,1H3,(H,6,7,8)
InChIKeyBSEMCWYBGLHNEL-UHFFFAOYSA-N
MW131.13 g/mol
LogP0.28
Rot. Bonds3

About propyl N-formylcarbamate

propyl N-formylcarbamate (PubChem CID 54081827) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is propyl N-formylcarbamate.

Molecular Properties

Compound Namepropyl N-formylcarbamate
PubChem CID54081827
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Namepropyl N-formylcarbamate
SMILESCCCOC(=O)NC=O
InChIInChI=1S/C5H9NO3/c1-2-3-9-5(8)6-4-7/h4H,2-3H2,1H3,(H,6,7,8)
InChIKeyBSEMCWYBGLHNEL-UHFFFAOYSA-N
XLogP0.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propyl N-formylcarbamate 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 propyl N-formylcarbamate?
The IUPAC name of propyl N-formylcarbamate (CID 54081827) is propyl N-formylcarbamate.
What is the SMILES notation for propyl N-formylcarbamate?
The canonical SMILES for propyl N-formylcarbamate is CCCOC(=O)NC=O.
What is the InChIKey of propyl N-formylcarbamate?
The InChIKey is BSEMCWYBGLHNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c1-2-3-9-5(8)6-4-7/h4H,2-3H2,1H3,(H,6,7,8).
What are the key properties of propyl N-formylcarbamate?
propyl N-formylcarbamate has a molecular weight of 131.13 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-formylcarbamate is sourced from PubChem (CID 54081827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).