butyl 3-carboxyoxyazetidine-1-carboxylate

C9H15NO5 — CID 91094866

IUPACbutyl 3-carboxyoxyazetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(OC(=O)O)C1
InChIInChI=1S/C9H15NO5/c1-2-3-4-14-8(11)10-5-7(6-10)15-9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyTZJUMUATFXZYTI-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.30
Rot. Bonds4

About butyl 3-carboxyoxyazetidine-1-carboxylate

butyl 3-carboxyoxyazetidine-1-carboxylate (PubChem CID 91094866) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is butyl 3-carboxyoxyazetidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-carboxyoxyazetidine-1-carboxylate
PubChem CID91094866
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Namebutyl 3-carboxyoxyazetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(OC(=O)O)C1
InChIInChI=1S/C9H15NO5/c1-2-3-4-14-8(11)10-5-7(6-10)15-9(12)13/h7H,2-6H2,1H3,(H,12,13)
InChIKeyTZJUMUATFXZYTI-UHFFFAOYSA-N
XLogP1.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 3-carboxyoxyazetidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
butyl 3-propanoylazetidine-1-carboxylate
CID 150696398
butyl aziridine-1-carboxylate
CID 12641
butyl 3-ethynylazetidine-1-carboxylate
CID 155738095
butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate
CID 175776423
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372
butyl 3-piperidin-3-yloxyazetidine-1-carboxylate
CID 175720147
butyl (3S,5R)-3-fluoro-5-hydroxypiperidine-1-carboxylate
CID 175776424
butyl 4-amino-3-phenylpiperidine-1-carboxylate
CID 155601155
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate
CID 171569332

Frequently Asked Questions

What is the IUPAC name of butyl 3-carboxyoxyazetidine-1-carboxylate?
The IUPAC name of butyl 3-carboxyoxyazetidine-1-carboxylate (CID 91094866) is butyl 3-carboxyoxyazetidine-1-carboxylate.
What is the SMILES notation for butyl 3-carboxyoxyazetidine-1-carboxylate?
The canonical SMILES for butyl 3-carboxyoxyazetidine-1-carboxylate is CCCCOC(=O)N1CC(OC(=O)O)C1.
What is the InChIKey of butyl 3-carboxyoxyazetidine-1-carboxylate?
The InChIKey is TZJUMUATFXZYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-2-3-4-14-8(11)10-5-7(6-10)15-9(12)13/h7H,2-6H2,1H3,(H,12,13).
What are the key properties of butyl 3-carboxyoxyazetidine-1-carboxylate?
butyl 3-carboxyoxyazetidine-1-carboxylate has a molecular weight of 217.22 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-carboxyoxyazetidine-1-carboxylate is sourced from PubChem (CID 91094866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).