1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid

C21H26N2O4 — CID 5175669

IUPAC1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(Cc2ccccn2)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C21H26N2O4/c1-3-27-19-10-9-15(13-20(19)26-2)18(14-16-7-4-5-11-22-16)23-12-6-8-17(23)21(24)25/h4-5,7,9-11,13,17-18H,3,6,8,12,14H2,1-2H3,(H,24,25)
InChIKeyRTCCOTZPFDQFCX-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.32
Rot. Bonds8

About 1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid

1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid (PubChem CID 5175669) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
PubChem CID5175669
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(Cc2ccccn2)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C21H26N2O4/c1-3-27-19-10-9-15(13-20(19)26-2)18(14-16-7-4-5-11-22-16)23-12-6-8-17(23)21(24)25/h4-5,7,9-11,13,17-18H,3,6,8,12,14H2,1-2H3,(H,24,25)
InChIKeyRTCCOTZPFDQFCX-UHFFFAOYSA-N
XLogP3.32
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
CID 3930999
1-[1-(3-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
CID 4540367
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid
CID 3327473
1-[1-(5-bromo-2-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid
CID 5236155
1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid
CID 4527178
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908765
1-[(4-ethoxy-3-methoxyphenyl)-pyridin-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3899211
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5180897
1-[(4-ethoxy-3-methoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4213777

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid (CID 5175669) is 1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid is CCOc1ccc(C(Cc2ccccn2)N2CCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is RTCCOTZPFDQFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-27-19-10-9-15(13-20(19)26-2)18(14-16-7-4-5-11-22-16)23-12-6-8-17(23)21(24)25/h4-5,7,9-11,13,17-18H,3,6,8,12,14H2,1-2H3,(H,24,25).
What are the key properties of 1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid?
1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 370.45 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethoxy-3-methoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5175669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).