butyl 3-propanoylazetidine-1-carboxylate

C11H19NO3 — CID 150696398

IUPACbutyl 3-propanoylazetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(C(=O)CC)C1
InChIInChI=1S/C11H19NO3/c1-3-5-6-15-11(14)12-7-9(8-12)10(13)4-2/h9H,3-8H2,1-2H3
InChIKeyJKYAGLRTOHHFGY-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.83
Rot. Bonds5

About butyl 3-propanoylazetidine-1-carboxylate

butyl 3-propanoylazetidine-1-carboxylate (PubChem CID 150696398) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is butyl 3-propanoylazetidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-propanoylazetidine-1-carboxylate
PubChem CID150696398
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namebutyl 3-propanoylazetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(C(=O)CC)C1
InChIInChI=1S/C11H19NO3/c1-3-5-6-15-11(14)12-7-9(8-12)10(13)4-2/h9H,3-8H2,1-2H3
InChIKeyJKYAGLRTOHHFGY-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.83
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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Related Compounds

butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl 3-ethynylazetidine-1-carboxylate
CID 155738095
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
butyl aziridine-1-carboxylate
CID 12641
butyl 3-carboxyoxyazetidine-1-carboxylate
CID 91094866
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372
butyl (3S,5R)-3-fluoro-5-hydroxypiperidine-1-carboxylate
CID 175776424
butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate
CID 175776423
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate
CID 171569332
butyl 3-(ethylamino)pyrrolidine-1-carboxylate
CID 69158445
butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 95473768

Frequently Asked Questions

What is the IUPAC name of butyl 3-propanoylazetidine-1-carboxylate?
The IUPAC name of butyl 3-propanoylazetidine-1-carboxylate (CID 150696398) is butyl 3-propanoylazetidine-1-carboxylate.
What is the SMILES notation for butyl 3-propanoylazetidine-1-carboxylate?
The canonical SMILES for butyl 3-propanoylazetidine-1-carboxylate is CCCCOC(=O)N1CC(C(=O)CC)C1.
What is the InChIKey of butyl 3-propanoylazetidine-1-carboxylate?
The InChIKey is JKYAGLRTOHHFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-5-6-15-11(14)12-7-9(8-12)10(13)4-2/h9H,3-8H2,1-2H3.
What are the key properties of butyl 3-propanoylazetidine-1-carboxylate?
butyl 3-propanoylazetidine-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-propanoylazetidine-1-carboxylate is sourced from PubChem (CID 150696398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).