(3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid

C17H21NO5S — CID 120978301

IUPAC(3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)c1cccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c1
InChIInChI=1S/C17H21NO5S/c1-2-24(22,23)13-5-3-4-12(8-13)16(19)18-9-14(11-6-7-11)15(10-18)17(20)21/h3-5,8,11,14-15H,2,6-7,9-10H2,1H3,(H,20,21)/t14-,15+/m1/s1
InChIKeyDIZGSSWFCBMWQH-CABCVRRESA-N
MW351.42 g/mol
LogP1.66
Rot. Bonds5

About (3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120978301) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID120978301
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name(3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)c1cccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c1
InChIInChI=1S/C17H21NO5S/c1-2-24(22,23)13-5-3-4-12(8-13)16(19)18-9-14(11-6-7-11)15(10-18)17(20)21/h3-5,8,11,14-15H,2,6-7,9-10H2,1H3,(H,20,21)/t14-,15+/m1/s1
InChIKeyDIZGSSWFCBMWQH-CABCVRRESA-N
XLogP1.66
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72908820
(3R,4R)-4-cyclopropyl-1-(3,4-diethoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 120978222
(3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72917762
(3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978167
(3S,4S)-4-cyclopropyl-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)pyrrolidine-3-carboxylic acid
CID 70732873
(3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120978459
(3R,4R)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979899
(3R,4R)-4-cyclopropyl-1-[3-(oxolane-2-carbonylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 120980235
(3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995192
(3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120979048
(3R,4R)-1-(1-benzoylpiperidine-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979842
(3R,4R)-1-[4-(acetamidomethyl)benzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979326

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid (CID 120978301) is (3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid is CCS(=O)(=O)c1cccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DIZGSSWFCBMWQH-CABCVRRESA-N. The full InChI is InChI=1S/C17H21NO5S/c1-2-24(22,23)13-5-3-4-12(8-13)16(19)18-9-14(11-6-7-11)15(10-18)17(20)21/h3-5,8,11,14-15H,2,6-7,9-10H2,1H3,(H,20,21)/t14-,15+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 351.42 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).