(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

C19H22N2O4S — CID 70782204

IUPAC(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(C(=O)Cc2sc(C)nc2C)C[C@H]1C(=O)O
InChIInChI=1S/C19H22N2O4S/c1-11-17(26-12(2)20-11)8-18(22)21-9-14(15(10-21)19(23)24)13-6-4-5-7-16(13)25-3/h4-7,14-15H,8-10H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyXJPHWTVXJCAPPA-LSDHHAIUSA-N
MW374.46 g/mol
LogP2.64
Rot. Bonds5

About (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70782204) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70782204
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(C(=O)Cc2sc(C)nc2C)C[C@H]1C(=O)O
InChIInChI=1S/C19H22N2O4S/c1-11-17(26-12(2)20-11)8-18(22)21-9-14(15(10-21)19(23)24)13-6-4-5-7-16(13)25-3/h4-7,14-15H,8-10H2,1-3H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyXJPHWTVXJCAPPA-LSDHHAIUSA-N
XLogP2.64
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70747262
1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 72889611
(3S,4R)-1-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70769598
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R,4R)-3-hydroxy-4-phenoxypyrrolidin-1-yl]ethanone
CID 110159728
(3S,4R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70721627
2-(2,4-dimethyl-1,3-thiazol-5-yl)-1-[(3R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 42287191
(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183
(3S,4R)-4-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70738059
(3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70744414
(3S,4R)-4-(2-methoxyphenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70727288
(3S,4R)-1-[2-(3-fluorophenoxy)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70788179
(3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70781374

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 70782204) is (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccccc1[C@@H]1CN(C(=O)Cc2sc(C)nc2C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is XJPHWTVXJCAPPA-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-11-17(26-12(2)20-11)8-18(22)21-9-14(15(10-21)19(23)24)13-6-4-5-7-16(13)25-3/h4-7,14-15H,8-10H2,1-3H3,(H,23,24)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 374.46 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70782204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).