(3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid

C18H24N2O5S — CID 120978459

IUPAC(3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1
InChIInChI=1S/C18H24N2O5S/c1-11(2)19-26(24,25)14-7-5-13(6-8-14)17(21)20-9-15(12-3-4-12)16(10-20)18(22)23/h5-8,11-12,15-16,19H,3-4,9-10H2,1-2H3,(H,22,23)/t15-,16+/m1/s1
InChIKeyDCNWATACQJHFDF-CVEARBPZSA-N
MW380.47 g/mol
LogP1.56
Rot. Bonds6

About (3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 120978459) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID120978459
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name(3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)NS(=O)(=O)c1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1
InChIInChI=1S/C18H24N2O5S/c1-11(2)19-26(24,25)14-7-5-13(6-8-14)17(21)20-9-15(12-3-4-12)16(10-20)18(22)23/h5-8,11-12,15-16,19H,3-4,9-10H2,1-2H3,(H,22,23)/t15-,16+/m1/s1
InChIKeyDCNWATACQJHFDF-CVEARBPZSA-N
XLogP1.56
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-cyclopropyl-1-(4-methylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72908820
(3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
CID 72917762
1-[4-(propan-2-ylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
CID 45341309
(3R,4R)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979899
4-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 66260464
4-(3-aminopiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 119380917
(3R,4R)-1-[4-(acetamidomethyl)benzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979326
4-(3-aminopiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 119380916
(3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 120979181
4-(4-benzoylpiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 41309315
4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 119541678
(3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978301

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid (CID 120978459) is (3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid is CC(C)NS(=O)(=O)c1ccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)cc1.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DCNWATACQJHFDF-CVEARBPZSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-11(2)19-26(24,25)14-7-5-13(6-8-14)17(21)20-9-15(12-3-4-12)16(10-20)18(22)23/h5-8,11-12,15-16,19H,3-4,9-10H2,1-2H3,(H,22,23)/t15-,16+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 380.47 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).