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

C18H20N2O4S — CID 70777673

IUPAC(3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(C(=O)Cc3csc(C)n3)C[C@H]2C(=O)O)c1
InChIInChI=1S/C18H20N2O4S/c1-11-19-13(10-25-11)7-17(21)20-8-15(16(9-20)18(22)23)12-4-3-5-14(6-12)24-2/h3-6,10,15-16H,7-9H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyBEJQCSIAJOYDCK-JKSUJKDBSA-N
MW360.44 g/mol
LogP2.33
Rot. Bonds5

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

(3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 70777673) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is (3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID70777673
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name(3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(C(=O)Cc3csc(C)n3)C[C@H]2C(=O)O)c1
InChIInChI=1S/C18H20N2O4S/c1-11-19-13(10-25-11)7-17(21)20-8-15(16(9-20)18(22)23)12-4-3-5-14(6-12)24-2/h3-6,10,15-16H,7-9H2,1-2H3,(H,22,23)/t15-,16+/m0/s1
InChIKeyBEJQCSIAJOYDCK-JKSUJKDBSA-N
XLogP2.33
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70768590
(3R,4S)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 133118309
4-(1,3-benzodioxol-5-yl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 78081540
(3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 72870647
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
(3S,4R)-4-(3-methoxyphenyl)-1-(3-pyridin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70788176
(3S,4R)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70768460
(3R,4S)-1-[2-(dimethylcarbamoylamino)acetyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133127070
(3S,4R)-1-[2-(2-ethylsulfanyl-1,3-thiazol-4-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 70705511
(3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70765033
1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 78084998
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 70777673) is (3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid is COc1cccc([C@@H]2CN(C(=O)Cc3csc(C)n3)C[C@H]2C(=O)O)c1.
What is the InChIKey of (3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BEJQCSIAJOYDCK-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-11-19-13(10-25-11)7-17(21)20-8-15(16(9-20)18(22)23)12-4-3-5-14(6-12)24-2/h3-6,10,15-16H,7-9H2,1-2H3,(H,22,23)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70777673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).