methyl 1-butanoylazetidine-3-carboxylate

C9H15NO3 — CID 54459315

IUPACmethyl 1-butanoylazetidine-3-carboxylate
SMILESCCCC(=O)N1CC(C(=O)OC)C1
InChIInChI=1S/C9H15NO3/c1-3-4-8(11)10-5-7(6-10)9(12)13-2/h7H,3-6H2,1-2H3
InChIKeyXAMIJYRCRLIQDV-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.42
Rot. Bonds3

About methyl 1-butanoylazetidine-3-carboxylate

methyl 1-butanoylazetidine-3-carboxylate (PubChem CID 54459315) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl 1-butanoylazetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-butanoylazetidine-3-carboxylate
PubChem CID54459315
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl 1-butanoylazetidine-3-carboxylate
SMILESCCCC(=O)N1CC(C(=O)OC)C1
InChIInChI=1S/C9H15NO3/c1-3-4-8(11)10-5-7(6-10)9(12)13-2/h7H,3-6H2,1-2H3
InChIKeyXAMIJYRCRLIQDV-UHFFFAOYSA-N
XLogP0.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-butanoylazetidine-3-carboxylate?
The IUPAC name of methyl 1-butanoylazetidine-3-carboxylate (CID 54459315) is methyl 1-butanoylazetidine-3-carboxylate.
What is the SMILES notation for methyl 1-butanoylazetidine-3-carboxylate?
The canonical SMILES for methyl 1-butanoylazetidine-3-carboxylate is CCCC(=O)N1CC(C(=O)OC)C1.
What is the InChIKey of methyl 1-butanoylazetidine-3-carboxylate?
The InChIKey is XAMIJYRCRLIQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-4-8(11)10-5-7(6-10)9(12)13-2/h7H,3-6H2,1-2H3.
What are the key properties of methyl 1-butanoylazetidine-3-carboxylate?
methyl 1-butanoylazetidine-3-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-butanoylazetidine-3-carboxylate is sourced from PubChem (CID 54459315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).