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

C17H18N2O4S — CID 70768590

IUPAC(3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(C(=O)c3csc(C)n3)C[C@H]2C(=O)O)c1
InChIInChI=1S/C17H18N2O4S/c1-10-18-15(9-24-10)16(20)19-7-13(14(8-19)17(21)22)11-4-3-5-12(6-11)23-2/h3-6,9,13-14H,7-8H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
InChIKeySEWQZTGUXXTGIV-UONOGXRCSA-N
MW346.41 g/mol
LogP2.40
Rot. Bonds4

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

(3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 70768590) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID70768590
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(C(=O)c3csc(C)n3)C[C@H]2C(=O)O)c1
InChIInChI=1S/C17H18N2O4S/c1-10-18-15(9-24-10)16(20)19-7-13(14(8-19)17(21)22)11-4-3-5-12(6-11)23-2/h3-6,9,13-14H,7-8H2,1-2H3,(H,21,22)/t13-,14+/m0/s1
InChIKeySEWQZTGUXXTGIV-UONOGXRCSA-N
XLogP2.40
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 133118309
(3S,4R)-4-(3-methoxyphenyl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 70777673
(3S,4R)-1-(isoquinoline-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70747427
(3S,4R)-1-acetyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70714398
1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 78084998
(3S,4R)-1-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70765033
[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-(2-propyl-1,3-thiazol-4-yl)methanone
CID 72920928
[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 56917874
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 133113648
(3S,4R)-4-(3-methoxyphenyl)-1-(3-methoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 72870647

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 70768590) is (3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid is COc1cccc([C@@H]2CN(C(=O)c3csc(C)n3)C[C@H]2C(=O)O)c1.
What is the InChIKey of (3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SEWQZTGUXXTGIV-UONOGXRCSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-10-18-15(9-24-10)16(20)19-7-13(14(8-19)17(21)22)11-4-3-5-12(6-11)23-2/h3-6,9,13-14H,7-8H2,1-2H3,(H,21,22)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(3-methoxyphenyl)-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 2.40, 4 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-methyl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70768590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).