(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid

C18H19N3O6 — CID 70755018

IUPAC(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(C(=O)c3c[nH]c(=O)cn3)C[C@H]2C(=O)O)c1OC
InChIInChI=1S/C18H19N3O6/c1-26-14-5-3-4-10(16(14)27-2)11-8-21(9-12(11)18(24)25)17(23)13-6-20-15(22)7-19-13/h3-7,11-12H,8-9H2,1-2H3,(H,20,22)(H,24,25)/t11-,12+/m0/s1
InChIKeyFKRJNXOAQCXKHU-NWDGAFQWSA-N
MW373.37 g/mol
LogP0.73
Rot. Bonds5

About (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 70755018) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID70755018
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(C(=O)c3c[nH]c(=O)cn3)C[C@H]2C(=O)O)c1OC
InChIInChI=1S/C18H19N3O6/c1-26-14-5-3-4-10(16(14)27-2)11-8-21(9-12(11)18(24)25)17(23)13-6-20-15(22)7-19-13/h3-7,11-12H,8-9H2,1-2H3,(H,20,22)(H,24,25)/t11-,12+/m0/s1
InChIKeyFKRJNXOAQCXKHU-NWDGAFQWSA-N
XLogP0.73
TPSA121.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70784693
5-[3-(2-methoxyphenoxy)azetidine-1-carbonyl]-1H-pyrazin-2-one
CID 86285870
(3S,4R)-4-(2-methoxyphenyl)-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70727288
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 72885364
(3R,4S)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 133111386
(3S,4R)-4-(2-methoxyphenyl)-1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70736197
(3S,4R)-4-(2-methoxyphenyl)-1-(quinoline-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 70781374
(3R,4S)-4-(2,3-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 56972004
(3S,4R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70771683
(2S,3R)-2-(2,3-dimethoxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 97034788
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid
CID 70754269
(3S,4R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70721627

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid (CID 70755018) is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid is COc1cccc([C@@H]2CN(C(=O)c3c[nH]c(=O)cn3)C[C@H]2C(=O)O)c1OC.
What is the InChIKey of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is FKRJNXOAQCXKHU-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-26-14-5-3-4-10(16(14)27-2)11-8-21(9-12(11)18(24)25)17(23)13-6-20-15(22)7-19-13/h3-7,11-12H,8-9H2,1-2H3,(H,20,22)(H,24,25)/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 373.37 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(6-oxo-1H-pyrazine-3-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70755018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).