(3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid

C18H20N2O4S — CID 124683151

IUPAC(3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1ccc(-c2nc(CC(=O)N3CC[C@@H](C(=O)O)C3)cs2)cc1
InChIInChI=1S/C18H20N2O4S/c1-2-24-15-5-3-12(4-6-15)17-19-14(11-25-17)9-16(21)20-8-7-13(10-20)18(22)23/h3-6,11,13H,2,7-10H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyHUILBNKVXUANDI-CYBMUJFWSA-N
MW360.44 g/mol
LogP2.68
Rot. Bonds6

About (3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid

(3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 124683151) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is (3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
PubChem CID124683151
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name(3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid
SMILESCCOc1ccc(-c2nc(CC(=O)N3CC[C@@H](C(=O)O)C3)cs2)cc1
InChIInChI=1S/C18H20N2O4S/c1-2-24-15-5-3-12(4-6-15)17-19-14(11-25-17)9-16(21)20-8-7-13(10-20)18(22)23/h3-6,11,13H,2,7-10H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyHUILBNKVXUANDI-CYBMUJFWSA-N
XLogP2.68
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]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-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(methylamino)piperidin-1-yl]ethanone;dihydrochloride
CID 119562815
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-piperazin-1-ylethanone
CID 119402790
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119397745
1-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167150
1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55810082
(3S)-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]piperidine-3-carboxylic acid
CID 29136377
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 55822311
cis-(1S,3R)-3-[[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676085
(3S)-1-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 39334602
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 55585106
(3R)-1-[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxamide
CID 9395795
1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 55724554

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid (CID 124683151) is (3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid is CCOc1ccc(-c2nc(CC(=O)N3CC[C@@H](C(=O)O)C3)cs2)cc1.
What is the InChIKey of (3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HUILBNKVXUANDI-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-2-24-15-5-3-12(4-6-15)17-19-14(11-25-17)9-16(21)20-8-7-13(10-20)18(22)23/h3-6,11,13H,2,7-10H2,1H3,(H,22,23)/t13-/m1/s1.
What are the key properties of (3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124683151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).