1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid

C26H28N2O4 — CID 4540367

IUPAC1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(Cc2ccccn2)N2CCCC2C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C26H28N2O4/c1-31-25-16-20(12-13-24(25)32-18-19-8-3-2-4-9-19)23(17-21-10-5-6-14-27-21)28-15-7-11-22(28)26(29)30/h2-6,8-10,12-14,16,22-23H,7,11,15,17-18H2,1H3,(H,29,30)
InChIKeySGPOKTBKUWNYLW-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.50
Rot. Bonds9

About 1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid

1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid (PubChem CID 4540367) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
PubChem CID4540367
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(Cc2ccccn2)N2CCCC2C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C26H28N2O4/c1-31-25-16-20(12-13-24(25)32-18-19-8-3-2-4-9-19)23(17-21-10-5-6-14-27-21)28-15-7-11-22(28)26(29)30/h2-6,8-10,12-14,16,22-23H,7,11,15,17-18H2,1H3,(H,29,30)
InChIKeySGPOKTBKUWNYLW-UHFFFAOYSA-N
XLogP4.50
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
CID 5175669
1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
CID 3930999
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3999767
1-[1-(5-bromo-2-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid
CID 5236155
1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3648118
1-[(2,4-difluorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4664053
1-[(2,4-dichlorophenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4289855
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442662
1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 4264980
1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-4-carboxylic acid
CID 5238875
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5023664
1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid
CID 3327473

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid (CID 4540367) is 1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid is COc1cc(C(Cc2ccccn2)N2CCCC2C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SGPOKTBKUWNYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-31-25-16-20(12-13-24(25)32-18-19-8-3-2-4-9-19)23(17-21-10-5-6-14-27-21)28-15-7-11-22(28)26(29)30/h2-6,8-10,12-14,16,22-23H,7,11,15,17-18H2,1H3,(H,29,30).
What are the key properties of 1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid?
1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 432.52 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4540367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).