ethyl N-(3-oxopropyl)carbamate

C6H11NO3 — CID 11116184

IUPACethyl N-(3-oxopropyl)carbamate
SMILESCCOC(=O)NCCC=O
InChIInChI=1S/C6H11NO3/c1-2-10-6(9)7-4-3-5-8/h5H,2-4H2,1H3,(H,7,9)
InChIKeyKCCIUUIZXPXHRZ-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.32
Rot. Bonds4

About ethyl N-(3-oxopropyl)carbamate

ethyl N-(3-oxopropyl)carbamate (PubChem CID 11116184) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is ethyl N-(3-oxopropyl)carbamate.

Molecular Properties

Compound Nameethyl N-(3-oxopropyl)carbamate
PubChem CID11116184
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Nameethyl N-(3-oxopropyl)carbamate
SMILESCCOC(=O)NCCC=O
InChIInChI=1S/C6H11NO3/c1-2-10-6(9)7-4-3-5-8/h5H,2-4H2,1H3,(H,7,9)
InChIKeyKCCIUUIZXPXHRZ-UHFFFAOYSA-N
XLogP0.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.32
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 ethyl N-(3-oxopropyl)carbamate?
The IUPAC name of ethyl N-(3-oxopropyl)carbamate (CID 11116184) is ethyl N-(3-oxopropyl)carbamate.
What is the SMILES notation for ethyl N-(3-oxopropyl)carbamate?
The canonical SMILES for ethyl N-(3-oxopropyl)carbamate is CCOC(=O)NCCC=O.
What is the InChIKey of ethyl N-(3-oxopropyl)carbamate?
The InChIKey is KCCIUUIZXPXHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3/c1-2-10-6(9)7-4-3-5-8/h5H,2-4H2,1H3,(H,7,9).
What are the key properties of ethyl N-(3-oxopropyl)carbamate?
ethyl N-(3-oxopropyl)carbamate has a molecular weight of 145.16 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-oxopropyl)carbamate is sourced from PubChem (CID 11116184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).