(3S,4S)-1-[(2,6-difluorophenyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H12F5NO4S — CID 122103580

IUPAC(3S,4S)-1-[(2,6-difluorophenyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(S(=O)(=O)Cc2c(F)cccc2F)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12F5NO4S/c14-10-2-1-3-11(15)8(10)6-24(22,23)19-4-7(12(20)21)9(5-19)13(16,17)18/h1-3,7,9H,4-6H2,(H,20,21)/t7-,9-/m1/s1
InChIKeyISHHMQHKNLCQLH-VXNVDRBHSA-N
MW373.30 g/mol
LogP1.99
Rot. Bonds4

About (3S,4S)-1-[(2,6-difluorophenyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2,6-difluorophenyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122103580) has the molecular formula C13H12F5NO4S and a molecular weight of 373.30 g/mol. Its IUPAC name is (3S,4S)-1-[(2,6-difluorophenyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2,6-difluorophenyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122103580
Molecular FormulaC13H12F5NO4S
Molecular Weight373.30 g/mol
Exact Mass373.04
IUPAC Name(3S,4S)-1-[(2,6-difluorophenyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(S(=O)(=O)Cc2c(F)cccc2F)C[C@H]1C(F)(F)F
InChIInChI=1S/C13H12F5NO4S/c14-10-2-1-3-11(15)8(10)6-24(22,23)19-4-7(12(20)21)9(5-19)13(16,17)18/h1-3,7,9H,4-6H2,(H,20,21)/t7-,9-/m1/s1
InChIKeyISHHMQHKNLCQLH-VXNVDRBHSA-N
XLogP1.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(2,6-difluorobenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951439
(3S,4S)-1-[(2,3-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 131958258
(3S,4S)-1-(3-methoxy-2-methylpropyl)sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122103546
(3S,4S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122103555
(3S,4S)-1-(7-fluoro-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063587
(3S,4S)-1-[(2-fluorophenyl)carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122073608
(3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064007
(3S,4S)-1-[3-(2-fluorophenyl)sulfanylpropanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950667
(3S,4S)-1-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953992
(3S,4S)-1-(2,3-difluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104080
(3S,4S)-1-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120953814
(4aR,8aS)-6-[(2,6-difluorophenyl)methylsulfonyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine
CID 97331132

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2,6-difluorophenyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2,6-difluorophenyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122103580) is (3S,4S)-1-[(2,6-difluorophenyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2,6-difluorophenyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2,6-difluorophenyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(S(=O)(=O)Cc2c(F)cccc2F)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(2,6-difluorophenyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ISHHMQHKNLCQLH-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H12F5NO4S/c14-10-2-1-3-11(15)8(10)6-24(22,23)19-4-7(12(20)21)9(5-19)13(16,17)18/h1-3,7,9H,4-6H2,(H,20,21)/t7-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[(2,6-difluorophenyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2,6-difluorophenyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 373.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2,6-difluorophenyl)methylsulfonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).