butyl 4-oxoazetidine-2-carboxylate

C8H13NO3 — CID 70500424

IUPACbutyl 4-oxoazetidine-2-carboxylate
SMILESCCCCOC(=O)C1CC(=O)N1
InChIInChI=1S/C8H13NO3/c1-2-3-4-12-8(11)6-5-7(10)9-6/h6H,2-5H2,1H3,(H,9,10)
InChIKeyCYMZNHOSVHJBHY-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.22
Rot. Bonds4

About butyl 4-oxoazetidine-2-carboxylate

butyl 4-oxoazetidine-2-carboxylate (PubChem CID 70500424) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is butyl 4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-oxoazetidine-2-carboxylate
PubChem CID70500424
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namebutyl 4-oxoazetidine-2-carboxylate
SMILESCCCCOC(=O)C1CC(=O)N1
InChIInChI=1S/C8H13NO3/c1-2-3-4-12-8(11)6-5-7(10)9-6/h6H,2-5H2,1H3,(H,9,10)
InChIKeyCYMZNHOSVHJBHY-UHFFFAOYSA-N
XLogP0.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

docosyl (2S)-4-oxoazetidine-2-carboxylate
CID 100921678
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 160824087
octyl 5-oxopyrrolidine-2-carboxylate
CID 3861700
[(E)-octadec-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316325
[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316391
[(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316300
[(E)-icos-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316360
[(E)-icos-15-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316362

Frequently Asked Questions

What is the IUPAC name of butyl 4-oxoazetidine-2-carboxylate?
The IUPAC name of butyl 4-oxoazetidine-2-carboxylate (CID 70500424) is butyl 4-oxoazetidine-2-carboxylate.
What is the SMILES notation for butyl 4-oxoazetidine-2-carboxylate?
The canonical SMILES for butyl 4-oxoazetidine-2-carboxylate is CCCCOC(=O)C1CC(=O)N1.
What is the InChIKey of butyl 4-oxoazetidine-2-carboxylate?
The InChIKey is CYMZNHOSVHJBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-3-4-12-8(11)6-5-7(10)9-6/h6H,2-5H2,1H3,(H,9,10).
What are the key properties of butyl 4-oxoazetidine-2-carboxylate?
butyl 4-oxoazetidine-2-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 70500424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).