(3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid

C19H22N2O4S — CID 70744414

IUPAC(3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCCc1nc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3OC)C2)cs1
InChIInChI=1S/C19H22N2O4S/c1-3-6-17-20-15(11-26-17)18(22)21-9-13(14(10-21)19(23)24)12-7-4-5-8-16(12)25-2/h4-5,7-8,11,13-14H,3,6,9-10H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
InChIKeyUGBIVSZZYOPRBW-UONOGXRCSA-N
MW374.46 g/mol
LogP3.04
Rot. Bonds6

About (3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 70744414) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID70744414
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCCc1nc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3OC)C2)cs1
InChIInChI=1S/C19H22N2O4S/c1-3-6-17-20-15(11-26-17)18(22)21-9-13(14(10-21)19(23)24)12-7-4-5-8-16(12)25-2/h4-5,7-8,11,13-14H,3,6,9-10H2,1-2H3,(H,23,24)/t13-,14+/m0/s1
InChIKeyUGBIVSZZYOPRBW-UONOGXRCSA-N
XLogP3.04
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 70744414) is (3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid is CCCc1nc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3OC)C2)cs1.
What is the InChIKey of (3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UGBIVSZZYOPRBW-UONOGXRCSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-3-6-17-20-15(11-26-17)18(22)21-9-13(14(10-21)19(23)24)12-7-4-5-8-16(12)25-2/h4-5,7-8,11,13-14H,3,6,9-10H2,1-2H3,(H,23,24)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 374.46 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70744414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).