(2S,3R)-1-methyl-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid

C15H21NO4S — CID 69058414

IUPAC(2S,3R)-1-methyl-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccccc1[C@@H]1[C@H](C(=O)O)CCN1C
InChIInChI=1S/C15H21NO4S/c1-10(2)21(19,20)13-7-5-4-6-11(13)14-12(15(17)18)8-9-16(14)3/h4-7,10,12,14H,8-9H2,1-3H3,(H,17,18)/t12-,14-/m1/s1
InChIKeyFRZBQYFBBYTSGG-TZMCWYRMSA-N
MW311.40 g/mol
LogP1.95
Rot. Bonds4

About (2S,3R)-1-methyl-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid

(2S,3R)-1-methyl-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 69058414) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (2S,3R)-1-methyl-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-methyl-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID69058414
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(2S,3R)-1-methyl-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)S(=O)(=O)c1ccccc1[C@@H]1[C@H](C(=O)O)CCN1C
InChIInChI=1S/C15H21NO4S/c1-10(2)21(19,20)13-7-5-4-6-11(13)14-12(15(17)18)8-9-16(14)3/h4-7,10,12,14H,8-9H2,1-3H3,(H,17,18)/t12-,14-/m1/s1
InChIKeyFRZBQYFBBYTSGG-TZMCWYRMSA-N
XLogP1.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-methyl-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-1-methyl-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid (CID 69058414) is (2S,3R)-1-methyl-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-methyl-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-1-methyl-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid is CC(C)S(=O)(=O)c1ccccc1[C@@H]1[C@H](C(=O)O)CCN1C.
What is the InChIKey of (2S,3R)-1-methyl-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FRZBQYFBBYTSGG-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10(2)21(19,20)13-7-5-4-6-11(13)14-12(15(17)18)8-9-16(14)3/h4-7,10,12,14H,8-9H2,1-3H3,(H,17,18)/t12-,14-/m1/s1.
What are the key properties of (2S,3R)-1-methyl-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
(2S,3R)-1-methyl-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-methyl-2-(2-propan-2-ylsulfonylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 69058414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).