1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid

C20H24N2O4 — CID 5042506

IUPAC1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccncc2C)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C20H24N2O4/c1-13-12-21-9-8-15(13)19(22-10-4-5-16(22)20(23)24)14-6-7-17(25-2)18(11-14)26-3/h6-9,11-12,16,19H,4-5,10H2,1-3H3,(H,23,24)
InChIKeyTYEZNMARNKFQFH-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.05
Rot. Bonds6

About 1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid

1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 5042506) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID5042506
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(C(c2ccncc2C)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C20H24N2O4/c1-13-12-21-9-8-15(13)19(22-10-4-5-16(22)20(23)24)14-6-7-17(25-2)18(11-14)26-3/h6-9,11-12,16,19H,4-5,10H2,1-3H3,(H,23,24)
InChIKeyTYEZNMARNKFQFH-UHFFFAOYSA-N
XLogP3.05
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dichlorophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3925024
1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4260920
1-[(4-ethoxy-3-methoxyphenyl)-pyridin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3899211
1-[(3-methyl-4-pyridinyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4587706
1-[(2-chlorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4600263
1-[(3,4-dimethoxyphenyl)-(6-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 4983234
1-[(2,4-dichlorophenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 5042077
1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3926081
1-[(2-methoxyphenyl)-pyridin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3919091
1-[(3-ethoxy-4-methoxyphenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4653213
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid (CID 5042506) is 1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid is COc1ccc(C(c2ccncc2C)N2CCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is TYEZNMARNKFQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-13-12-21-9-8-15(13)19(22-10-4-5-16(22)20(23)24)14-6-7-17(25-2)18(11-14)26-3/h6-9,11-12,16,19H,4-5,10H2,1-3H3,(H,23,24).
What are the key properties of 1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 356.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)-(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5042506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).