1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C23H29NO6 — CID 5173108

IUPAC1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccccc1C(c1cc(OC)c(OC)c(OC)c1)N1CCCC1C(=O)O
InChIInChI=1S/C23H29NO6/c1-5-30-18-11-7-6-9-16(18)21(24-12-8-10-17(24)23(25)26)15-13-19(27-2)22(29-4)20(14-15)28-3/h6-7,9,11,13-14,17,21H,5,8,10,12H2,1-4H3,(H,25,26)
InChIKeyVIGTXEPBYFWQIU-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.75
Rot. Bonds9

About 1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 5173108) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID5173108
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ccccc1C(c1cc(OC)c(OC)c(OC)c1)N1CCCC1C(=O)O
InChIInChI=1S/C23H29NO6/c1-5-30-18-11-7-6-9-16(18)21(24-12-8-10-17(24)23(25)26)15-13-19(27-2)22(29-4)20(14-15)28-3/h6-7,9,11,13-14,17,21H,5,8,10,12H2,1-4H3,(H,25,26)
InChIKeyVIGTXEPBYFWQIU-UHFFFAOYSA-N
XLogP3.75
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4038011
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442662
1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5018582
1-[(2,4-dimethoxyphenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4018579
1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5108886
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5023664
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(4-chlorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3290695
1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3949101
1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3944924
1-[(2-ethoxyphenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5196306

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 5173108) is 1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is CCOc1ccccc1C(c1cc(OC)c(OC)c(OC)c1)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VIGTXEPBYFWQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-5-30-18-11-7-6-9-16(18)21(24-12-8-10-17(24)23(25)26)15-13-19(27-2)22(29-4)20(14-15)28-3/h6-7,9,11,13-14,17,21H,5,8,10,12H2,1-4H3,(H,25,26).
What are the key properties of 1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5173108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).