(2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid

C14H17NO4S — CID 119365189

IUPAC(2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCS(=O)Cc1cccc(C(=O)N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C14H17NO4S/c1-20(19)9-10-4-2-5-11(8-10)13(16)15-7-3-6-12(15)14(17)18/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,17,18)/t12-,20?/m0/s1
InChIKeyBXKBNOSWVZVOJX-SVZXGPMESA-N
MW295.36 g/mol
LogP1.25
Rot. Bonds4

About (2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119365189) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID119365189
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCS(=O)Cc1cccc(C(=O)N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C14H17NO4S/c1-20(19)9-10-4-2-5-11(8-10)13(16)15-7-3-6-12(15)14(17)18/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,17,18)/t12-,20?/m0/s1
InChIKeyBXKBNOSWVZVOJX-SVZXGPMESA-N
XLogP1.25
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
[(2S)-2-(3-bromophenyl)pyrrolidin-1-yl]-[3-[[(S)-methylsulfinyl]methyl]phenyl]methanone
CID 95140063
[3-(methylsulfinylmethyl)phenyl]-(2-thiophen-3-ylpyrrolidin-1-yl)methanone
CID 71941539
(2R)-1-(3-carbamoylbenzoyl)pyrrolidine-2-carboxylic acid
CID 78922123
1-[3-(dimethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43329171
1-[3-(methylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355631
[1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone
CID 18145982
(2S)-1-[3-[(3-fluorophenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119365906
1-[3-[(6-methyl-3-pyridinyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 119355401
(2R)-1-(3-propan-2-yloxybenzoyl)pyrrolidine-2-carboxylic acid
CID 78922398
1-[3-(propylcarbamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355514
(2S)-1-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]piperidine-2-carboxylic acid
CID 129382737

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 119365189) is (2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid is CS(=O)Cc1cccc(C(=O)N2CCC[C@H]2C(=O)O)c1.
What is the InChIKey of (2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BXKBNOSWVZVOJX-SVZXGPMESA-N. The full InChI is InChI=1S/C14H17NO4S/c1-20(19)9-10-4-2-5-11(8-10)13(16)15-7-3-6-12(15)14(17)18/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,17,18)/t12-,20?/m0/s1.
What are the key properties of (2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).