1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid

C22H28N2O4 — CID 3930999

IUPAC1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(Cc2ccccn2)N2CCCC2C(=O)O)cc1OCC
InChIInChI=1S/C22H28N2O4/c1-3-27-20-11-10-16(14-21(20)28-4-2)19(15-17-8-5-6-12-23-17)24-13-7-9-18(24)22(25)26/h5-6,8,10-12,14,18-19H,3-4,7,9,13,15H2,1-2H3,(H,25,26)
InChIKeyNPWSESIWTPIMAB-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.71
Rot. Bonds9

About 1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid

1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid (PubChem CID 3930999) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
PubChem CID3930999
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(Cc2ccccn2)N2CCCC2C(=O)O)cc1OCC
InChIInChI=1S/C22H28N2O4/c1-3-27-20-11-10-16(14-21(20)28-4-2)19(15-17-8-5-6-12-23-17)24-13-7-9-18(24)22(25)26/h5-6,8,10-12,14,18-19H,3-4,7,9,13,15H2,1-2H3,(H,25,26)
InChIKeyNPWSESIWTPIMAB-UHFFFAOYSA-N
XLogP3.71
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.71
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-methoxy-4-phenylmethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid
CID 4540367
1-[1-(5-bromo-2-ethoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid
CID 4527178
1-[(3,4-diethoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 4029513
1-[1-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-3-carboxylic acid
CID 3327473
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[1-(5-bromo-2-methoxyphenyl)-2-pyridin-2-ylethyl]piperidine-2-carboxylic acid
CID 5236155
1-[(3,4-diethoxyphenyl)-naphthalen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3593709
1-(1,2-dipyridin-2-ylethyl)piperidine-2-carboxylic acid
CID 4286493
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579342
1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4274767

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid (CID 3930999) is 1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid is CCOc1ccc(C(Cc2ccccn2)N2CCCC2C(=O)O)cc1OCC.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NPWSESIWTPIMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-3-27-20-11-10-16(14-21(20)28-4-2)19(15-17-8-5-6-12-23-17)24-13-7-9-18(24)22(25)26/h5-6,8,10-12,14,18-19H,3-4,7,9,13,15H2,1-2H3,(H,25,26).
What are the key properties of 1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid?
1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 384.48 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-diethoxyphenyl)-2-pyridin-2-ylethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3930999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).