1-[3-[(3E)-3-(1-fluoro-2-hydroxyethylidene)pyrrolidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one

C13H17FN2O3 — CID 167768236

IUPAC1-[3-[(3E)-3-(1-fluoro-2-hydroxyethylidene)pyrrolidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C(=O)N2CC/C(=C(\F)CO)C2)C1
InChIInChI=1S/C13H17FN2O3/c1-2-12(18)16-6-10(7-16)13(19)15-4-3-9(5-15)11(14)8-17/h2,10,17H,1,3-8H2/b11-9+
InChIKeyUYMGYRWUMXWAGB-PKNBQFBNSA-N
MW268.29 g/mol
LogP0.08
Rot. Bonds3

About 1-[3-[(3E)-3-(1-fluoro-2-hydroxyethylidene)pyrrolidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[(3E)-3-(1-fluoro-2-hydroxyethylidene)pyrrolidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 167768236) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 1-[3-[(3E)-3-(1-fluoro-2-hydroxyethylidene)pyrrolidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[(3E)-3-(1-fluoro-2-hydroxyethylidene)pyrrolidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID167768236
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name1-[3-[(3E)-3-(1-fluoro-2-hydroxyethylidene)pyrrolidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(C(=O)N2CC/C(=C(\F)CO)C2)C1
InChIInChI=1S/C13H17FN2O3/c1-2-12(18)16-6-10(7-16)13(19)15-4-3-9(5-15)11(14)8-17/h2,10,17H,1,3-8H2/b11-9+
InChIKeyUYMGYRWUMXWAGB-PKNBQFBNSA-N
XLogP0.08
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.08
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-[(3E)-3-(1-fluoro-2-hydroxyethylidene)pyrrolidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[(3E)-3-(1-fluoro-2-hydroxyethylidene)pyrrolidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one (CID 167768236) is 1-[3-[(3E)-3-(1-fluoro-2-hydroxyethylidene)pyrrolidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[(3E)-3-(1-fluoro-2-hydroxyethylidene)pyrrolidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[(3E)-3-(1-fluoro-2-hydroxyethylidene)pyrrolidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C(=O)N2CC/C(=C(\F)CO)C2)C1.
What is the InChIKey of 1-[3-[(3E)-3-(1-fluoro-2-hydroxyethylidene)pyrrolidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is UYMGYRWUMXWAGB-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-2-12(18)16-6-10(7-16)13(19)15-4-3-9(5-15)11(14)8-17/h2,10,17H,1,3-8H2/b11-9+.
What are the key properties of 1-[3-[(3E)-3-(1-fluoro-2-hydroxyethylidene)pyrrolidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[(3E)-3-(1-fluoro-2-hydroxyethylidene)pyrrolidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 268.29 g/mol, XLogP of 0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3E)-3-(1-fluoro-2-hydroxyethylidene)pyrrolidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167768236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).