(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

C19H20N2O5 — CID 70784693

IUPAC(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(C(=O)c3cccnc3)C[C@H]2C(=O)O)c1OC
InChIInChI=1S/C19H20N2O5/c1-25-16-7-3-6-13(17(16)26-2)14-10-21(11-15(14)19(23)24)18(22)12-5-4-8-20-9-12/h3-9,14-15H,10-11H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyWKKAITIOKFGOKU-LSDHHAIUSA-N
MW356.38 g/mol
LogP2.04
Rot. Bonds5

About (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 70784693) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID70784693
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(C(=O)c3cccnc3)C[C@H]2C(=O)O)c1OC
InChIInChI=1S/C19H20N2O5/c1-25-16-7-3-6-13(17(16)26-2)14-10-21(11-15(14)19(23)24)18(22)12-5-4-8-20-9-12/h3-9,14-15H,10-11H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
InChIKeyWKKAITIOKFGOKU-LSDHHAIUSA-N
XLogP2.04
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70755018
(3S,4R)-4-(2-methoxyphenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70727288
(3R,4S)-4-(4-fluorophenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668666
4-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 55225730
(3S,4S)-1-benzoyl-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93152374
1-benzoyl-4-(2-methoxyphenyl)-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 42681375
[4-(2,6-dimethoxyphenoxy)piperidin-1-yl]-pyridin-3-ylmethanone
CID 56796144
(3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70781374
(3S,4R)-N-(cyclopropylmethyl)-4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 93152392
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-3-carboxylic acid
CID 70778854
4-(2,3-dimethoxyphenyl)-1-(3-methoxybenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681156
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 72885364

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 70784693) is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid is COc1cccc([C@@H]2CN(C(=O)c3cccnc3)C[C@H]2C(=O)O)c1OC.
What is the InChIKey of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WKKAITIOKFGOKU-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-25-16-7-3-6-13(17(16)26-2)14-10-21(11-15(14)19(23)24)18(22)12-5-4-8-20-9-12/h3-9,14-15H,10-11H2,1-2H3,(H,23,24)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 356.38 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70784693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).