(2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid

C12H11FN2O3 — CID 141439107

IUPAC(2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid
SMILESN#Cc1cc(F)cc([C@@H]2C[C@@H](O)CN2C(=O)O)c1
InChIInChI=1S/C12H11FN2O3/c13-9-2-7(5-14)1-8(3-9)11-4-10(16)6-15(11)12(17)18/h1-3,10-11,16H,4,6H2,(H,17,18)/t10-,11+/m1/s1
InChIKeyHBOYDICHBVZIJI-MNOVXSKESA-N
MW250.23 g/mol
LogP1.48
Rot. Bonds1

About (2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid

(2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 141439107) has the molecular formula C12H11FN2O3 and a molecular weight of 250.23 g/mol. Its IUPAC name is (2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID141439107
Molecular FormulaC12H11FN2O3
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Name(2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid
SMILESN#Cc1cc(F)cc([C@@H]2C[C@@H](O)CN2C(=O)O)c1
InChIInChI=1S/C12H11FN2O3/c13-9-2-7(5-14)1-8(3-9)11-4-10(16)6-15(11)12(17)18/h1-3,10-11,16H,4,6H2,(H,17,18)/t10-,11+/m1/s1
InChIKeyHBOYDICHBVZIJI-MNOVXSKESA-N
XLogP1.48
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 66688350
4-[2-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129481433
tert-butyl (2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidine-1-carboxylate
CID 66684286
4-[2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 129352098
4-[2-[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 128990018
4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile
CID 129349528
2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 174204305
tert-butyl 2-(3-cyano-5-fluorophenyl)-4-oxopyrrolidine-1-carboxylate
CID 66691095
2-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidine-1-carbonyl]pyridine-4-carbonitrile
CID 129352349
3-(1-tert-butylsulfonyl-4-fluoropyrrolidin-2-yl)-5-fluorobenzonitrile
CID 77462290
1-(4-cyano-2,6-difluorophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 81293407
3-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 102816263

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid (CID 141439107) is (2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid is N#Cc1cc(F)cc([C@@H]2C[C@@H](O)CN2C(=O)O)c1.
What is the InChIKey of (2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is HBOYDICHBVZIJI-MNOVXSKESA-N. The full InChI is InChI=1S/C12H11FN2O3/c13-9-2-7(5-14)1-8(3-9)11-4-10(16)6-15(11)12(17)18/h1-3,10-11,16H,4,6H2,(H,17,18)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid?
(2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 250.23 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(3-cyano-5-fluorophenyl)-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 141439107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).