(3S,4S)-4-(difluoromethyl)-1-methylsulfonylpyrrolidine-3-carboxylic acid

C7H11F2NO4S — CID 171326040

IUPAC(3S,4S)-4-(difluoromethyl)-1-methylsulfonylpyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)N1C[C@@H](C(=O)O)[C@H](C(F)F)C1
InChIInChI=1S/C7H11F2NO4S/c1-15(13,14)10-2-4(6(8)9)5(3-10)7(11)12/h4-6H,2-3H2,1H3,(H,11,12)/t4-,5-/m1/s1
InChIKeyQYYQNVJZIXHXED-RFZPGFLSSA-N
MW243.23 g/mol
LogP-0.16
Rot. Bonds3

About (3S,4S)-4-(difluoromethyl)-1-methylsulfonylpyrrolidine-3-carboxylic acid

(3S,4S)-4-(difluoromethyl)-1-methylsulfonylpyrrolidine-3-carboxylic acid (PubChem CID 171326040) has the molecular formula C7H11F2NO4S and a molecular weight of 243.23 g/mol. Its IUPAC name is (3S,4S)-4-(difluoromethyl)-1-methylsulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(difluoromethyl)-1-methylsulfonylpyrrolidine-3-carboxylic acid
PubChem CID171326040
Molecular FormulaC7H11F2NO4S
Molecular Weight243.23 g/mol
Exact Mass243.04
IUPAC Name(3S,4S)-4-(difluoromethyl)-1-methylsulfonylpyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)N1C[C@@H](C(=O)O)[C@H](C(F)F)C1
InChIInChI=1S/C7H11F2NO4S/c1-15(13,14)10-2-4(6(8)9)5(3-10)7(11)12/h4-6H,2-3H2,1H3,(H,11,12)/t4-,5-/m1/s1
InChIKeyQYYQNVJZIXHXED-RFZPGFLSSA-N
XLogP-0.16
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methanesulfonylpyrrolidine-3-carboxylic acid
CID 21076148
(3R,4R)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3,4-dicarboxylic acid
CID 91471055
(3R)-1-(difluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 94917755
1-Propylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 55226885
1-Trifluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032536
1-Difluoromethanesulfonylpyrrolidine-3-carboxylic acid
CID 63032872
1-(Difluoromethylsulfonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63145711
3-Methyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63145757
3-Ethyl-1-(trifluoromethylsulfonyl)pyrrolidine-3-carboxylic acid
CID 63149535
1-(Difluoromethylsulfonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63149661
1-Tert-butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708177
1-Butylsulfonyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708368

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(difluoromethyl)-1-methylsulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(difluoromethyl)-1-methylsulfonylpyrrolidine-3-carboxylic acid (CID 171326040) is (3S,4S)-4-(difluoromethyl)-1-methylsulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(difluoromethyl)-1-methylsulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(difluoromethyl)-1-methylsulfonylpyrrolidine-3-carboxylic acid is CS(=O)(=O)N1C[C@@H](C(=O)O)[C@H](C(F)F)C1.
What is the InChIKey of (3S,4S)-4-(difluoromethyl)-1-methylsulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is QYYQNVJZIXHXED-RFZPGFLSSA-N. The full InChI is InChI=1S/C7H11F2NO4S/c1-15(13,14)10-2-4(6(8)9)5(3-10)7(11)12/h4-6H,2-3H2,1H3,(H,11,12)/t4-,5-/m1/s1.
What are the key properties of (3S,4S)-4-(difluoromethyl)-1-methylsulfonylpyrrolidine-3-carboxylic acid?
(3S,4S)-4-(difluoromethyl)-1-methylsulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 243.23 g/mol, XLogP of -0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(difluoromethyl)-1-methylsulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 171326040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).