(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid

C19H22N2O4 — CID 72885364

IUPAC(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(c3cc(C)ccn3)C[C@H]2C(=O)O)c1OC
InChIInChI=1S/C19H22N2O4/c1-12-7-8-20-17(9-12)21-10-14(15(11-21)19(22)23)13-5-4-6-16(24-2)18(13)25-3/h4-9,14-15H,10-11H2,1-3H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyCAASKBWXDHYXFQ-LSDHHAIUSA-N
MW342.40 g/mol
LogP2.71
Rot. Bonds5

About (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid (PubChem CID 72885364) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid
PubChem CID72885364
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(c3cc(C)ccn3)C[C@H]2C(=O)O)c1OC
InChIInChI=1S/C19H22N2O4/c1-12-7-8-20-17(9-12)21-10-14(15(11-21)19(22)23)13-5-4-6-16(24-2)18(13)25-3/h4-9,14-15H,10-11H2,1-3H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyCAASKBWXDHYXFQ-LSDHHAIUSA-N
XLogP2.71
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid (CID 72885364) is (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid is COc1cccc([C@@H]2CN(c3cc(C)ccn3)C[C@H]2C(=O)O)c1OC.
What is the InChIKey of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CAASKBWXDHYXFQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-12-7-8-20-17(9-12)21-10-14(15(11-21)19(22)23)13-5-4-6-16(24-2)18(13)25-3/h4-9,14-15H,10-11H2,1-3H3,(H,22,23)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid has a molecular weight of 342.40 g/mol, XLogP of 2.71, 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-(4-methyl-2-pyridinyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72885364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).