(2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid

C12H13ClFNO4S — CID 122069646

IUPAC(2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1S(=O)(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H13ClFNO4S/c13-9-4-3-8(6-10(9)14)7-20(18,19)15-5-1-2-11(15)12(16)17/h3-4,6,11H,1-2,5,7H2,(H,16,17)/t11-/m1/s1
InChIKeyHAMMKQYPGJAEIO-LLVKDONJSA-N
MW321.76 g/mol
LogP1.86
Rot. Bonds4

About (2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid (PubChem CID 122069646) has the molecular formula C12H13ClFNO4S and a molecular weight of 321.76 g/mol. Its IUPAC name is (2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
PubChem CID122069646
Molecular FormulaC12H13ClFNO4S
Molecular Weight321.76 g/mol
Exact Mass321.02
IUPAC Name(2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1S(=O)(=O)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H13ClFNO4S/c13-9-4-3-8(6-10(9)14)7-20(18,19)15-5-1-2-11(15)12(16)17/h3-4,6,11H,1-2,5,7H2,(H,16,17)/t11-/m1/s1
InChIKeyHAMMKQYPGJAEIO-LLVKDONJSA-N
XLogP1.86
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 122070195
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
[(2R)-1-[(3-chloro-4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]methanol
CID 109478282
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 56581849
(2R,3R)-1-[(3-fluoro-4-methylphenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122104938
1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068626
(2R)-1-(5-chloro-2-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069689
[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone
CID 110357734
(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,3R)-1-[(4-fluorophenyl)methylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105377
(2R)-1-(4-chloro-2-fluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 79034860

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid (CID 122069646) is (2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1S(=O)(=O)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of (2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HAMMKQYPGJAEIO-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13ClFNO4S/c13-9-4-3-8(6-10(9)14)7-20(18,19)15-5-1-2-11(15)12(16)17/h3-4,6,11H,1-2,5,7H2,(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 321.76 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122069646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).