butyl 2-oxoazetidine-1-carboxylate

C8H13NO3 — CID 54367305

IUPACbutyl 2-oxoazetidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC1=O
InChIInChI=1S/C8H13NO3/c1-2-3-6-12-8(11)9-5-4-7(9)10/h2-6H2,1H3
InChIKeyUQRCKCQLAXXVIH-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.16
Rot. Bonds3

About butyl 2-oxoazetidine-1-carboxylate

butyl 2-oxoazetidine-1-carboxylate (PubChem CID 54367305) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is butyl 2-oxoazetidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-oxoazetidine-1-carboxylate
PubChem CID54367305
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namebutyl 2-oxoazetidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC1=O
InChIInChI=1S/C8H13NO3/c1-2-3-6-12-8(11)9-5-4-7(9)10/h2-6H2,1H3
InChIKeyUQRCKCQLAXXVIH-UHFFFAOYSA-N
XLogP1.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-oxoazetidine-1-carboxylate?
The IUPAC name of butyl 2-oxoazetidine-1-carboxylate (CID 54367305) is butyl 2-oxoazetidine-1-carboxylate.
What is the SMILES notation for butyl 2-oxoazetidine-1-carboxylate?
The canonical SMILES for butyl 2-oxoazetidine-1-carboxylate is CCCCOC(=O)N1CCC1=O.
What is the InChIKey of butyl 2-oxoazetidine-1-carboxylate?
The InChIKey is UQRCKCQLAXXVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-3-6-12-8(11)9-5-4-7(9)10/h2-6H2,1H3.
What are the key properties of butyl 2-oxoazetidine-1-carboxylate?
butyl 2-oxoazetidine-1-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-oxoazetidine-1-carboxylate is sourced from PubChem (CID 54367305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).