(3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid

C17H21NO5S — CID 133109698

IUPAC(3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(CC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1
InChIInChI=1S/C17H21NO5S/c1-24(22,23)13-6-2-11(3-7-13)8-16(19)18-9-14(12-4-5-12)15(10-18)17(20)21/h2-3,6-7,12,14-15H,4-5,8-10H2,1H3,(H,20,21)/t14-,15+/m1/s1
InChIKeyCFAVKKAHDRQFJV-CABCVRRESA-N
MW351.42 g/mol
LogP1.20
Rot. Bonds5

About (3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 133109698) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID133109698
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name(3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCS(=O)(=O)c1ccc(CC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1
InChIInChI=1S/C17H21NO5S/c1-24(22,23)13-6-2-11(3-7-13)8-16(19)18-9-14(12-4-5-12)15(10-18)17(20)21/h2-3,6-7,12,14-15H,4-5,8-10H2,1H3,(H,20,21)/t14-,15+/m1/s1
InChIKeyCFAVKKAHDRQFJV-CABCVRRESA-N
XLogP1.20
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 ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72908820
1-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 137344868
(3R,4R)-4-cyclopropyl-1-[2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 120978048
(3R,4R)-4-cyclopropyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120980227
(3R,4R)-4-cyclopropyl-1-[2-[methyl(methylsulfonyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 120978126
(3R,4R)-4-cyclopropyl-1-(2-naphthalen-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 120979377
(3R,4R)-4-cyclopropyl-1-[3-(4-methoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120978205
(3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72917762
1-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]-2-(4-methylsulfonylphenyl)ethanone
CID 134702820
(3R,4R)-4-cyclopropyl-1-(2-phenylmethoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120978786
(3R,4R)-1-[2-(1,2-benzoxazol-3-yl)acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979692
1-(4-methylpiperazin-1-yl)-2-(4-methylsulfonylphenyl)ethanone
CID 110771273

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid (CID 133109698) is (3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid is CS(=O)(=O)c1ccc(CC(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CFAVKKAHDRQFJV-CABCVRRESA-N. The full InChI is InChI=1S/C17H21NO5S/c1-24(22,23)13-6-2-11(3-7-13)8-16(19)18-9-14(12-4-5-12)15(10-18)17(20)21/h2-3,6-7,12,14-15H,4-5,8-10H2,1H3,(H,20,21)/t14-,15+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 351.42 g/mol, XLogP of 1.20, 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-[2-(4-methylsulfonylphenyl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133109698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).