(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid

C12H15NO4S — CID 10199278

IUPAC(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H15NO4S/c14-12(15)11-7-4-8-13(11)18(16,17)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,15)/t11-/m0/s1
InChIKeyXDGGKUYZNMOCTL-NSHDSACASA-N
MW269.32 g/mol
LogP1.07
Rot. Bonds4

About (2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid

(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid (PubChem CID 10199278) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
PubChem CID10199278
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C12H15NO4S/c14-12(15)11-7-4-8-13(11)18(16,17)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,15)/t11-/m0/s1
InChIKeyXDGGKUYZNMOCTL-NSHDSACASA-N
XLogP1.07
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 122070195
[1-[(4-fluorophenyl)methylsulfonyl]pyrrolidin-2-yl]-phenylmethanone
CID 110357734
1-benzylsulfonyl-4-ethylpiperidine-2-carboxylic acid
CID 114427399
(1-benzylsulfonylpyrrolidin-2-yl)-(3,4-dimethylphenyl)methanone
CID 110601798
(2R)-1-[(4-chloro-3-fluorophenyl)methylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069646
(2R)-1-(2-methoxy-3-phenylpropyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122103397
(2S)-1-(2-methoxy-3-phenylpropyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122103401
1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680755
(2S)-1-benzylsulfonyl-N-(3-phenylpropyl)piperidine-2-carboxamide
CID 101173677
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
5-(1-benzylsulfonylpyrrolidin-2-yl)-1H-imidazole-4-carboxylic acid
CID 20718937
1-benzylsulfonylazepan-2-amine
CID 64560148

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid (CID 10199278) is (2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of (2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is XDGGKUYZNMOCTL-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO4S/c14-12(15)11-7-4-8-13(11)18(16,17)9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,14,15)/t11-/m0/s1.
What are the key properties of (2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10199278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).