butyl 2-(azetidin-3-yl)propanoate

C10H19NO2 — CID 116682648

IUPACbutyl 2-(azetidin-3-yl)propanoate
SMILESCCCCOC(=O)C(C)C1CNC1
InChIInChI=1S/C10H19NO2/c1-3-4-5-13-10(12)8(2)9-6-11-7-9/h8-9,11H,3-7H2,1-2H3
InChIKeySBNZHPVKYYKBSC-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.19
Rot. Bonds5

About butyl 2-(azetidin-3-yl)propanoate

butyl 2-(azetidin-3-yl)propanoate (PubChem CID 116682648) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is butyl 2-(azetidin-3-yl)propanoate.

Molecular Properties

Compound Namebutyl 2-(azetidin-3-yl)propanoate
PubChem CID116682648
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namebutyl 2-(azetidin-3-yl)propanoate
SMILESCCCCOC(=O)C(C)C1CNC1
InChIInChI=1S/C10H19NO2/c1-3-4-5-13-10(12)8(2)9-6-11-7-9/h8-9,11H,3-7H2,1-2H3
InChIKeySBNZHPVKYYKBSC-UHFFFAOYSA-N
XLogP1.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.19
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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Frequently Asked Questions

What is the IUPAC name of butyl 2-(azetidin-3-yl)propanoate?
The IUPAC name of butyl 2-(azetidin-3-yl)propanoate (CID 116682648) is butyl 2-(azetidin-3-yl)propanoate.
What is the SMILES notation for butyl 2-(azetidin-3-yl)propanoate?
The canonical SMILES for butyl 2-(azetidin-3-yl)propanoate is CCCCOC(=O)C(C)C1CNC1.
What is the InChIKey of butyl 2-(azetidin-3-yl)propanoate?
The InChIKey is SBNZHPVKYYKBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-3-4-5-13-10(12)8(2)9-6-11-7-9/h8-9,11H,3-7H2,1-2H3.
What are the key properties of butyl 2-(azetidin-3-yl)propanoate?
butyl 2-(azetidin-3-yl)propanoate has a molecular weight of 185.27 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(azetidin-3-yl)propanoate is sourced from PubChem (CID 116682648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).