3-oxopropyl carbamate

C4H7NO3 — CID 18444540

IUPAC3-oxopropyl carbamate
SMILESNC(=O)OCCC=O
InChIInChI=1S/C4H7NO3/c5-4(7)8-3-1-2-6/h2H,1,3H2,(H2,5,7)
InChIKeyQVXXAQDHCRDQFR-UHFFFAOYSA-N
MW117.10 g/mol
LogP-0.33
Rot. Bonds3

About 3-oxopropyl carbamate

3-oxopropyl carbamate (PubChem CID 18444540) has the molecular formula C4H7NO3 and a molecular weight of 117.10 g/mol. Its IUPAC name is 3-oxopropyl carbamate.

Molecular Properties

Compound Name3-oxopropyl carbamate
PubChem CID18444540
Molecular FormulaC4H7NO3
Molecular Weight117.10 g/mol
Exact Mass117.04
IUPAC Name3-oxopropyl carbamate
SMILESNC(=O)OCCC=O
InChIInChI=1S/C4H7NO3/c5-4(7)8-3-1-2-6/h2H,1,3H2,(H2,5,7)
InChIKeyQVXXAQDHCRDQFR-UHFFFAOYSA-N
XLogP-0.33
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.10
LogP ≤ 5-0.33
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxopropyl carbamate?
The IUPAC name of 3-oxopropyl carbamate (CID 18444540) is 3-oxopropyl carbamate.
What is the SMILES notation for 3-oxopropyl carbamate?
The canonical SMILES for 3-oxopropyl carbamate is NC(=O)OCCC=O.
What is the InChIKey of 3-oxopropyl carbamate?
The InChIKey is QVXXAQDHCRDQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3/c5-4(7)8-3-1-2-6/h2H,1,3H2,(H2,5,7).
What are the key properties of 3-oxopropyl carbamate?
3-oxopropyl carbamate has a molecular weight of 117.10 g/mol, XLogP of -0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopropyl carbamate is sourced from PubChem (CID 18444540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).