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

C19H19ClN2O3S — CID 120978191

IUPAC(3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)Cc2csc(-c3ccccc3Cl)n2)C[C@@H]1C1CC1
InChIInChI=1S/C19H19ClN2O3S/c20-16-4-2-1-3-13(16)18-21-12(10-26-18)7-17(23)22-8-14(11-5-6-11)15(9-22)19(24)25/h1-4,10-11,14-15H,5-9H2,(H,24,25)/t14-,15+/m1/s1
InChIKeyYFWQYJJOPATDQZ-CABCVRRESA-N
MW390.89 g/mol
LogP3.58
Rot. Bonds5

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

(3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120978191) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is (3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120978191
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name(3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(C(=O)Cc2csc(-c3ccccc3Cl)n2)C[C@@H]1C1CC1
InChIInChI=1S/C19H19ClN2O3S/c20-16-4-2-1-3-13(16)18-21-12(10-26-18)7-17(23)22-8-14(11-5-6-11)15(9-22)19(24)25/h1-4,10-11,14-15H,5-9H2,(H,24,25)/t14-,15+/m1/s1
InChIKeyYFWQYJJOPATDQZ-CABCVRRESA-N
XLogP3.58
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120978752
(3R,4R)-4-cyclopropyl-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120978523
(2R)-4-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]morpholine-2-carboxylic acid
CID 124704017
1-[(3R)-3-aminopyrrolidin-1-yl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119411051
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 134020651
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-1-[(3R)-3-(methylamino)piperidin-1-yl]ethanone
CID 124575158
(3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979605
(3R,4R)-4-cyclopropyl-1-(2-naphthalen-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 120979377
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 120816321
(3R)-4-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]morpholine-3-carboxylic acid
CID 125133146
(3S)-1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 29136132
1-[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylic acid
CID 42652441

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120978191) is (3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(C(=O)Cc2csc(-c3ccccc3Cl)n2)C[C@@H]1C1CC1.
What is the InChIKey of (3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is YFWQYJJOPATDQZ-CABCVRRESA-N. The full InChI is InChI=1S/C19H19ClN2O3S/c20-16-4-2-1-3-13(16)18-21-12(10-26-18)7-17(23)22-8-14(11-5-6-11)15(9-22)19(24)25/h1-4,10-11,14-15H,5-9H2,(H,24,25)/t14-,15+/m1/s1.
What are the key properties of (3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 390.89 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).