(3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid

C16H21NO5S — CID 125149966

IUPAC(3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCCCS(=O)(=O)c1ccccc1C(=O)N1CC[C@](C)(C(=O)O)C1
InChIInChI=1S/C16H21NO5S/c1-3-10-23(21,22)13-7-5-4-6-12(13)14(18)17-9-8-16(2,11-17)15(19)20/h4-7H,3,8-11H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyYWXDTUGNGSBJRO-INIZCTEOSA-N
MW339.41 g/mol
LogP1.81
Rot. Bonds5

About (3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid

(3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 125149966) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is (3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID125149966
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name(3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCCCS(=O)(=O)c1ccccc1C(=O)N1CC[C@](C)(C(=O)O)C1
InChIInChI=1S/C16H21NO5S/c1-3-10-23(21,22)13-7-5-4-6-12(13)14(18)17-9-8-16(2,11-17)15(19)20/h4-7H,3,8-11H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyYWXDTUGNGSBJRO-INIZCTEOSA-N
XLogP1.81
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2-dimethylmorpholin-4-yl)-(2-propylsulfonylphenyl)methanone
CID 35025063
[4-(aminomethyl)piperidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 119423695
[1-(2-propylsulfonylbenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 86982540
1-[5-(ethylsulfamoyl)-2-methylbenzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257445
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-ethylsulfonylphenyl)methanone
CID 120818688
3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256815
2-[4-(2-propylsulfonylbenzoyl)morpholin-2-yl]acetic acid
CID 119248779
1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 114036696
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 124613094
1-[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257347
3-phenyl-N-[1-(2-propylsulfonylbenzoyl)piperidin-4-yl]propanamide
CID 55965713
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid (CID 125149966) is (3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid is CCCS(=O)(=O)c1ccccc1C(=O)N1CC[C@](C)(C(=O)O)C1.
What is the InChIKey of (3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YWXDTUGNGSBJRO-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-3-10-23(21,22)13-7-5-4-6-12(13)14(18)17-9-8-16(2,11-17)15(19)20/h4-7H,3,8-11H2,1-2H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
(3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 339.41 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125149966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).