butyl 3-aminoazetidine-1-carboxylate

C8H16N2O2 — CID 68600726

IUPACbutyl 3-aminoazetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(N)C1
InChIInChI=1S/C8H16N2O2/c1-2-3-4-12-8(11)10-5-7(9)6-10/h7H,2-6,9H2,1H3
InChIKeyJXXPPCJSXXMLDZ-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.57
Rot. Bonds3

About butyl 3-aminoazetidine-1-carboxylate

butyl 3-aminoazetidine-1-carboxylate (PubChem CID 68600726) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is butyl 3-aminoazetidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-aminoazetidine-1-carboxylate
PubChem CID68600726
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Namebutyl 3-aminoazetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(N)C1
InChIInChI=1S/C8H16N2O2/c1-2-3-4-12-8(11)10-5-7(9)6-10/h7H,2-6,9H2,1H3
InChIKeyJXXPPCJSXXMLDZ-UHFFFAOYSA-N
XLogP0.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 3-aminoazetidine-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-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate
CID 175776423
butyl 3-propanoylazetidine-1-carboxylate
CID 150696398
butyl aziridine-1-carboxylate
CID 12641
butyl 3-ethynylazetidine-1-carboxylate
CID 155738095
butyl 3-carboxyoxyazetidine-1-carboxylate
CID 91094866
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372
butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 95473768
butyl (3S,5R)-3-fluoro-5-hydroxypiperidine-1-carboxylate
CID 175776424
butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate
CID 67695311
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 137371260

Frequently Asked Questions

What is the IUPAC name of butyl 3-aminoazetidine-1-carboxylate?
The IUPAC name of butyl 3-aminoazetidine-1-carboxylate (CID 68600726) is butyl 3-aminoazetidine-1-carboxylate.
What is the SMILES notation for butyl 3-aminoazetidine-1-carboxylate?
The canonical SMILES for butyl 3-aminoazetidine-1-carboxylate is CCCCOC(=O)N1CC(N)C1.
What is the InChIKey of butyl 3-aminoazetidine-1-carboxylate?
The InChIKey is JXXPPCJSXXMLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-2-3-4-12-8(11)10-5-7(9)6-10/h7H,2-6,9H2,1H3.
What are the key properties of butyl 3-aminoazetidine-1-carboxylate?
butyl 3-aminoazetidine-1-carboxylate has a molecular weight of 172.23 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-aminoazetidine-1-carboxylate is sourced from PubChem (CID 68600726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).