(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid

C16H19NO5S — CID 72908820

IUPAC(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)cc1
InChIInChI=1S/C16H19NO5S/c1-23(21,22)12-6-4-11(5-7-12)15(18)17-8-13(10-2-3-10)14(9-17)16(19)20/h4-7,10,13-14H,2-3,8-9H2,1H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyMHQGIDPPXVZLOO-UONOGXRCSA-N
MW337.40 g/mol
LogP1.27
Rot. Bonds4

About (3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 72908820) has the molecular formula C16H19NO5S and a molecular weight of 337.40 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID72908820
Molecular FormulaC16H19NO5S
Molecular Weight337.40 g/mol
Exact Mass337.10
IUPAC Name(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)cc1
InChIInChI=1S/C16H19NO5S/c1-23(21,22)12-6-4-11(5-7-12)15(18)17-8-13(10-2-3-10)14(9-17)16(19)20/h4-7,10,13-14H,2-3,8-9H2,1H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyMHQGIDPPXVZLOO-UONOGXRCSA-N
XLogP1.27
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid (CID 72908820) is (3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid is CS(=O)(=O)c1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)cc1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MHQGIDPPXVZLOO-UONOGXRCSA-N. The full InChI is InChI=1S/C16H19NO5S/c1-23(21,22)12-6-4-11(5-7-12)15(18)17-8-13(10-2-3-10)14(9-17)16(19)20/h4-7,10,13-14H,2-3,8-9H2,1H3,(H,19,20)/t13-,14+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 337.40 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72908820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).