(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid

C12H14FNO4S — CID 54117902

IUPAC(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO4S/c1-12(11(15)16)7-2-8-14(12)19(17,18)10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyNLQHZPSBTDCROM-LBPRGKRZSA-N
MW287.31 g/mol
LogP1.45
Rot. Bonds3

About (2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid

(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 54117902) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
PubChem CID54117902
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO4S/c1-12(11(15)16)7-2-8-14(12)19(17,18)10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyNLQHZPSBTDCROM-LBPRGKRZSA-N
XLogP1.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid (CID 54117902) is (2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid is C[C@@]1(C(=O)O)CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is NLQHZPSBTDCROM-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-12(11(15)16)7-2-8-14(12)19(17,18)10-5-3-9(13)4-6-10/h3-6H,2,7-8H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid?
(2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54117902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).