(3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid

C17H17NO4S — CID 177493431

IUPAC(3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@]1(S(=O)(=O)c2ccccc2)CN[C@H](c2ccccc2)C1
InChIInChI=1S/C17H17NO4S/c19-16(20)17(23(21,22)14-9-5-2-6-10-14)11-15(18-12-17)13-7-3-1-4-8-13/h1-10,15,18H,11-12H2,(H,19,20)/t15-,17-/m0/s1
InChIKeyXAMPYFCPSQAGAK-RDJZCZTQSA-N
MW331.39 g/mol
LogP2.02
Rot. Bonds4

About (3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid

(3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid (PubChem CID 177493431) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is (3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid
PubChem CID177493431
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name(3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@]1(S(=O)(=O)c2ccccc2)CN[C@H](c2ccccc2)C1
InChIInChI=1S/C17H17NO4S/c19-16(20)17(23(21,22)14-9-5-2-6-10-14)11-15(18-12-17)13-7-3-1-4-8-13/h1-10,15,18H,11-12H2,(H,19,20)/t15-,17-/m0/s1
InChIKeyXAMPYFCPSQAGAK-RDJZCZTQSA-N
XLogP2.02
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid (CID 177493431) is (3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid is O=C(O)[C@@]1(S(=O)(=O)c2ccccc2)CN[C@H](c2ccccc2)C1.
What is the InChIKey of (3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is XAMPYFCPSQAGAK-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H17NO4S/c19-16(20)17(23(21,22)14-9-5-2-6-10-14)11-15(18-12-17)13-7-3-1-4-8-13/h1-10,15,18H,11-12H2,(H,19,20)/t15-,17-/m0/s1.
What are the key properties of (3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid?
(3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 331.39 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(benzenesulfonyl)-5-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 177493431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).