1-[3-hydroxy-3-(pyridin-3-ylmethyl)azetidin-1-yl]prop-2-en-1-one

C12H14N2O2 — CID 140960098

IUPAC1-[3-hydroxy-3-(pyridin-3-ylmethyl)azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(O)(Cc2cccnc2)C1
InChIInChI=1S/C12H14N2O2/c1-2-11(15)14-8-12(16,9-14)6-10-4-3-5-13-7-10/h2-5,7,16H,1,6,8-9H2
InChIKeyJZMASHVGEHMABX-UHFFFAOYSA-N
MW218.26 g/mol
LogP0.38
Rot. Bonds3

About 1-[3-hydroxy-3-(pyridin-3-ylmethyl)azetidin-1-yl]prop-2-en-1-one

1-[3-hydroxy-3-(pyridin-3-ylmethyl)azetidin-1-yl]prop-2-en-1-one (PubChem CID 140960098) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(pyridin-3-ylmethyl)azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-hydroxy-3-(pyridin-3-ylmethyl)azetidin-1-yl]prop-2-en-1-one
PubChem CID140960098
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name1-[3-hydroxy-3-(pyridin-3-ylmethyl)azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(O)(Cc2cccnc2)C1
InChIInChI=1S/C12H14N2O2/c1-2-11(15)14-8-12(16,9-14)6-10-4-3-5-13-7-10/h2-5,7,16H,1,6,8-9H2
InChIKeyJZMASHVGEHMABX-UHFFFAOYSA-N
XLogP0.38
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(pyridin-3-ylmethyl)azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-hydroxy-3-(pyridin-3-ylmethyl)azetidin-1-yl]prop-2-en-1-one (CID 140960098) is 1-[3-hydroxy-3-(pyridin-3-ylmethyl)azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-hydroxy-3-(pyridin-3-ylmethyl)azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-hydroxy-3-(pyridin-3-ylmethyl)azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(O)(Cc2cccnc2)C1.
What is the InChIKey of 1-[3-hydroxy-3-(pyridin-3-ylmethyl)azetidin-1-yl]prop-2-en-1-one?
The InChIKey is JZMASHVGEHMABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-11(15)14-8-12(16,9-14)6-10-4-3-5-13-7-10/h2-5,7,16H,1,6,8-9H2.
What are the key properties of 1-[3-hydroxy-3-(pyridin-3-ylmethyl)azetidin-1-yl]prop-2-en-1-one?
1-[3-hydroxy-3-(pyridin-3-ylmethyl)azetidin-1-yl]prop-2-en-1-one has a molecular weight of 218.26 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(pyridin-3-ylmethyl)azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 140960098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).