(3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

C18H20N2O4S — CID 70747262

IUPAC(3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(C(=O)c2sc(C)nc2C)C[C@H]1C(=O)O
InChIInChI=1S/C18H20N2O4S/c1-10-16(25-11(2)19-10)17(21)20-8-13(14(9-20)18(22)23)12-6-4-5-7-15(12)24-3/h4-7,13-14H,8-9H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyGOJBPVVOEKYSMZ-UONOGXRCSA-N
MW360.44 g/mol
LogP2.71
Rot. Bonds4

About (3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70747262) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is (3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70747262
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name(3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(C(=O)c2sc(C)nc2C)C[C@H]1C(=O)O
InChIInChI=1S/C18H20N2O4S/c1-10-16(25-11(2)19-10)17(21)20-8-13(14(9-20)18(22)23)12-6-4-5-7-15(12)24-3/h4-7,13-14H,8-9H2,1-3H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyGOJBPVVOEKYSMZ-UONOGXRCSA-N
XLogP2.71
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70782204
(3S,4R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70721627
(3S,4R)-4-(2-methoxyphenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70727288
(3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70781374
(3S,4R)-4-(2-methoxyphenyl)-1-(2-propyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70744414
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 120747184
(3R,4R)-4-(2-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441183
(3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70771683
(3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70736197
(2,4-dimethyl-1,3-thiazol-5-yl)-[3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 121096669
1-[4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 110368073
1-methoxycarbonyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;5-oxabicyclo[2.1.1]hexane
CID 22915259

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 70747262) is (3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccccc1[C@@H]1CN(C(=O)c2sc(C)nc2C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GOJBPVVOEKYSMZ-UONOGXRCSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-10-16(25-11(2)19-10)17(21)20-8-13(14(9-20)18(22)23)12-6-4-5-7-15(12)24-3/h4-7,13-14H,8-9H2,1-3H3,(H,22,23)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70747262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).