(3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C17H18N2O3S — CID 124695692

IUPAC(3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(Cc2ccccc2)sc1C(=O)N1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C17H18N2O3S/c1-11-15(16(20)19-8-7-13(10-19)17(21)22)23-14(18-11)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyAEAXJPWKRHBCFQ-CYBMUJFWSA-N
MW330.41 g/mol
LogP2.59
Rot. Bonds4

About (3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

(3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 124695692) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID124695692
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1nc(Cc2ccccc2)sc1C(=O)N1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C17H18N2O3S/c1-11-15(16(20)19-8-7-13(10-19)17(21)22)23-14(18-11)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyAEAXJPWKRHBCFQ-CYBMUJFWSA-N
XLogP2.59
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)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

(2-benzyl-4-methyl-1,3-thiazol-5-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559983
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39080600
(2S)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 99639883
(3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120980109
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
CID 120747160
N-(2-aminoethyl)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)piperidine-3-carboxamide;dihydrochloride
CID 119479488
(4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
CID 39080626
1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperidine-3-carboxylic acid
CID 119167261
cis-(1S,3R)-3-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120675305
2-[1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetic acid
CID 119178283
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119539054
[(4aS,9aS)-4a,5-dimethyl-2,3,4,6,7,8,9,9a-octahydropyrido[3,2-b]azepin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
CID 110141282

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 124695692) is (3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is Cc1nc(Cc2ccccc2)sc1C(=O)N1CC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AEAXJPWKRHBCFQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-11-15(16(20)19-8-7-13(10-19)17(21)22)23-14(18-11)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,21,22)/t13-/m1/s1.
What are the key properties of (3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
(3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124695692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).