(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C13H13ClF3NO4S — CID 122104156

IUPAC(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C13H13ClF3NO4S/c1-7-5-18(6-9(7)12(19)20)23(21,22)11-3-2-8(4-10(11)14)13(15,16)17/h2-4,7,9H,5-6H2,1H3,(H,19,20)/t7-,9-/m1/s1
InChIKeyMWPOBNIQGJUPQP-VXNVDRBHSA-N
MW371.76 g/mol
LogP2.70
Rot. Bonds3

About (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122104156) has the molecular formula C13H13ClF3NO4S and a molecular weight of 371.76 g/mol. Its IUPAC name is (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122104156
Molecular FormulaC13H13ClF3NO4S
Molecular Weight371.76 g/mol
Exact Mass371.02
IUPAC Name(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C13H13ClF3NO4S/c1-7-5-18(6-9(7)12(19)20)23(21,22)11-3-2-8(4-10(11)14)13(15,16)17/h2-4,7,9H,5-6H2,1H3,(H,19,20)/t7-,9-/m1/s1
InChIKeyMWPOBNIQGJUPQP-VXNVDRBHSA-N
XLogP2.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.76
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103714
tert-butyl N-[(3aR,4S,6aS)-2-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 66590111
(2S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonylpiperidine-2-carboxylic acid
CID 91440757
1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylazetidin-3-ol
CID 63105321
(3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103888
1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63721388
(3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103809
(3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104082
(3S,4S)-1-(2,3-difluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104080
(3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104004
1-[2-hydroxy-5-(trifluoromethyl)phenyl]sulfonyl-5-methylpiperidine-3-carboxylic acid
CID 122106140
(3S,4S)-4-methyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 122104095

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 122104156) is (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2Cl)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MWPOBNIQGJUPQP-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H13ClF3NO4S/c1-7-5-18(6-9(7)12(19)20)23(21,22)11-3-2-8(4-10(11)14)13(15,16)17/h2-4,7,9H,5-6H2,1H3,(H,19,20)/t7-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 371.76 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-chloro-4-(trifluoromethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122104156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).