1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone

C16H19FN2O3 — CID 100684120

IUPAC1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(C(=O)N2C[C@H](O)C[C@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C16H19FN2O3/c1-10(20)18-7-12(8-18)16(22)19-9-14(21)6-15(19)11-2-4-13(17)5-3-11/h2-5,12,14-15,21H,6-9H2,1H3/t14-,15+/m1/s1
InChIKeyLAWFJSNXAZTXTR-CABCVRRESA-N
MW306.34 g/mol
LogP0.94
Rot. Bonds2

About 1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone

1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone (PubChem CID 100684120) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is 1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
PubChem CID100684120
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(C(=O)N2C[C@H](O)C[C@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C16H19FN2O3/c1-10(20)18-7-12(8-18)16(22)19-9-14(21)6-15(19)11-2-4-13(17)5-3-11/h2-5,12,14-15,21H,6-9H2,1H3/t14-,15+/m1/s1
InChIKeyLAWFJSNXAZTXTR-CABCVRRESA-N
XLogP0.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbonyl]azetidin-1-yl]ethanone
CID 128963890
1-(4-acetylpiperazin-1-yl)-2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
CID 129346514
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348463
4-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]benzamide
CID 129352211
1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-propylhexan-1-one
CID 129352053
[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(4-methoxyphenyl)methanone
CID 100671019
1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 129491830
(3,5-dimethyl-1H-pyrrol-2-yl)-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 100671425
[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 100670910
1-[(2R,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 129346531
N-[2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide
CID 129345727
3-(4-fluorophenoxy)-1-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 129352230

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone (CID 100684120) is 1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone is CC(=O)N1CC(C(=O)N2C[C@H](O)C[C@H]2c2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone?
The InChIKey is LAWFJSNXAZTXTR-CABCVRRESA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-10(20)18-7-12(8-18)16(22)19-9-14(21)6-15(19)11-2-4-13(17)5-3-11/h2-5,12,14-15,21H,6-9H2,1H3/t14-,15+/m1/s1.
What are the key properties of 1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone?
1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone has a molecular weight of 306.34 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S,4R)-2-(4-fluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 100684120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).