(3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid

C15H18N2O5S — CID 72917762

IUPAC(3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)cc1
InChIInChI=1S/C15H18N2O5S/c16-23(21,22)11-5-3-10(4-6-11)14(18)17-7-12(9-1-2-9)13(8-17)15(19)20/h3-6,9,12-13H,1-2,7-8H2,(H,19,20)(H2,16,21,22)/t12-,13+/m0/s1
InChIKeyQRPZTDVTBFCENW-QWHCGFSZSA-N
MW338.39 g/mol
LogP0.52
Rot. Bonds4

About (3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 72917762) has the molecular formula C15H18N2O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID72917762
Molecular FormulaC15H18N2O5S
Molecular Weight338.39 g/mol
Exact Mass338.09
IUPAC Name(3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESNS(=O)(=O)c1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)cc1
InChIInChI=1S/C15H18N2O5S/c16-23(21,22)11-5-3-10(4-6-11)14(18)17-7-12(9-1-2-9)13(8-17)15(19)20/h3-6,9,12-13H,1-2,7-8H2,(H,19,20)(H2,16,21,22)/t12-,13+/m0/s1
InChIKeyQRPZTDVTBFCENW-QWHCGFSZSA-N
XLogP0.52
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 50.52
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
(3R,4R)-1-(4-chlorobenzoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979899
(3R,4R)-4-cyclopropyl-1-[4-(propan-2-ylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120978459
(3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 141411999
(3R,4R)-4-cyclopropyl-1-[4-[(2-methylpropan-2-yl)oxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 120979181
(3R,4R)-4-cyclopropyl-1-[4-(cyclopropylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120979260
(3R,4R)-4-cyclopropyl-1-(3-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978301
(3R,4R)-1-[4-(acetamidomethyl)benzoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979326
(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)-1-(5-carbamoylpyridine-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978262
(3R,4R)-4-cyclopropyl-1-[4-(3-methylpyrazol-1-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120979216

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid (CID 72917762) is (3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid is NS(=O)(=O)c1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)cc1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QRPZTDVTBFCENW-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H18N2O5S/c16-23(21,22)11-5-3-10(4-6-11)14(18)17-7-12(9-1-2-9)13(8-17)15(19)20/h3-6,9,12-13H,1-2,7-8H2,(H,19,20)(H2,16,21,22)/t12-,13+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 338.39 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-(4-sulfamoylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72917762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).