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

C22H27NO5 — CID 4018579

IUPAC1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccccc1C(c1ccc(OC)cc1OC)N1CCCC1C(=O)O
InChIInChI=1S/C22H27NO5/c1-4-28-19-10-6-5-8-16(19)21(23-13-7-9-18(23)22(24)25)17-12-11-15(26-2)14-20(17)27-3/h5-6,8,10-12,14,18,21H,4,7,9,13H2,1-3H3,(H,24,25)
InChIKeyMZZFWTIVTZIVEA-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.74
Rot. Bonds8

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

1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4018579) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4018579
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccccc1C(c1ccc(OC)cc1OC)N1CCCC1C(=O)O
InChIInChI=1S/C22H27NO5/c1-4-28-19-10-6-5-8-16(19)21(23-13-7-9-18(23)22(24)25)17-12-11-15(26-2)14-20(17)27-3/h5-6,8,10-12,14,18,21H,4,7,9,13H2,1-3H3,(H,24,25)
InChIKeyMZZFWTIVTZIVEA-UHFFFAOYSA-N
XLogP3.74
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2,4-dimethoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3570235
1-[(2,4-dimethoxyphenyl)-(2-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 5137992
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4020341
1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5173108
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4603741
1-[1-(2-ethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 3646921
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3880673
1-[(2,3-dimethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3966588
1-[(3-chlorophenyl)-(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4587330
1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3971301
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4023858

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 4018579) is 1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is CCOc1ccccc1C(c1ccc(OC)cc1OC)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MZZFWTIVTZIVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-4-28-19-10-6-5-8-16(19)21(23-13-7-9-18(23)22(24)25)17-12-11-15(26-2)14-20(17)27-3/h5-6,8,10-12,14,18,21H,4,7,9,13H2,1-3H3,(H,24,25).
What are the key properties of 1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4018579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).