(2R)-2-benzyl-4-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoic acid

C20H20FNO3 — CID 161125330

IUPAC(2R)-2-benzyl-4-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoic acid
SMILESO=C(O)[C@@H](CC(=O)[C@@H]1CCN1c1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C20H20FNO3/c21-16-6-8-17(9-7-16)22-11-10-18(22)19(23)13-15(20(24)25)12-14-4-2-1-3-5-14/h1-9,15,18H,10-13H2,(H,24,25)/t15-,18+/m1/s1
InChIKeyKJEMESYTAUNQFO-QAPCUYQASA-N
MW341.38 g/mol
LogP3.31
Rot. Bonds7

About (2R)-2-benzyl-4-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoic acid

(2R)-2-benzyl-4-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoic acid (PubChem CID 161125330) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is (2R)-2-benzyl-4-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-benzyl-4-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoic acid
PubChem CID161125330
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name(2R)-2-benzyl-4-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoic acid
SMILESO=C(O)[C@@H](CC(=O)[C@@H]1CCN1c1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C20H20FNO3/c21-16-6-8-17(9-7-16)22-11-10-18(22)19(23)13-15(20(24)25)12-14-4-2-1-3-5-14/h1-9,15,18H,10-13H2,(H,24,25)/t15-,18+/m1/s1
InChIKeyKJEMESYTAUNQFO-QAPCUYQASA-N
XLogP3.31
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-[(2R)-1-phenylazetidin-2-yl]ethanone
CID 164769489
2-benzyl-4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-4-oxobutanoic acid
CID 22847733
3-methyl-1-(1-phenylpyrrolidin-2-yl)butan-1-one
CID 132966507
(2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid
CID 15018101
(2S)-1-phenylazetidine-2-carboxylic acid
CID 57017156
2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid
CID 79418626
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(4-fluorophenyl)propanoic acid
CID 79424641
2-benzylbutanedioic acid;ethanol
CID 174894815
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
(2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
CID 11470323
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-benzyl-4-oxobutanoic acid
CID 67757796
(2S)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoic acid;hydrate
CID 67758547

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-4-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoic acid?
The IUPAC name of (2R)-2-benzyl-4-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoic acid (CID 161125330) is (2R)-2-benzyl-4-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-benzyl-4-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-benzyl-4-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoic acid is O=C(O)[C@@H](CC(=O)[C@@H]1CCN1c1ccc(F)cc1)Cc1ccccc1.
What is the InChIKey of (2R)-2-benzyl-4-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoic acid?
The InChIKey is KJEMESYTAUNQFO-QAPCUYQASA-N. The full InChI is InChI=1S/C20H20FNO3/c21-16-6-8-17(9-7-16)22-11-10-18(22)19(23)13-15(20(24)25)12-14-4-2-1-3-5-14/h1-9,15,18H,10-13H2,(H,24,25)/t15-,18+/m1/s1.
What are the key properties of (2R)-2-benzyl-4-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoic acid?
(2R)-2-benzyl-4-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoic acid has a molecular weight of 341.38 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-4-[(2S)-1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 161125330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).