(2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid

C13H13FN2O4S — CID 122069693

IUPAC(2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1cc(F)ccc1CS(=O)(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C13H13FN2O4S/c14-11-4-3-9(10(6-11)7-15)8-21(19,20)16-5-1-2-12(16)13(17)18/h3-4,6,12H,1-2,5,8H2,(H,17,18)/t12-/m1/s1
InChIKeyLYKOSUMIJYUQOP-GFCCVEGCSA-N
MW312.32 g/mol
LogP1.08
Rot. Bonds4

About (2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid (PubChem CID 122069693) has the molecular formula C13H13FN2O4S and a molecular weight of 312.32 g/mol. Its IUPAC name is (2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
PubChem CID122069693
Molecular FormulaC13H13FN2O4S
Molecular Weight312.32 g/mol
Exact Mass312.06
IUPAC Name(2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
SMILESN#Cc1cc(F)ccc1CS(=O)(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C13H13FN2O4S/c14-11-4-3-9(10(6-11)7-15)8-21(19,20)16-5-1-2-12(16)13(17)18/h3-4,6,12H,1-2,5,8H2,(H,17,18)/t12-/m1/s1
InChIKeyLYKOSUMIJYUQOP-GFCCVEGCSA-N
XLogP1.08
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 63289181
4-[(2-cyano-4-fluorophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid
CID 122071103
1-[(2-cyanophenyl)methylsulfonyl]piperidine-2-carboxamide
CID 60682897
1-[(2-cyano-5-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 64770279
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone
CID 110357734
1-[(2-cyano-4-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63289430
(2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069646
(2S)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862650
(2R)-1-(2-chloro-5-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862709
(2R)-1-(3-chloro-4-cyanophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 103862708
(2R,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105377

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid (CID 122069693) is (2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid is N#Cc1cc(F)ccc1CS(=O)(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LYKOSUMIJYUQOP-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H13FN2O4S/c14-11-4-3-9(10(6-11)7-15)8-21(19,20)16-5-1-2-12(16)13(17)18/h3-4,6,12H,1-2,5,8H2,(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 312.32 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-cyano-4-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122069693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).