1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C29H33NO6 — CID 5023664

IUPAC1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1cc(C(c2cccc(OC)c2OC)N2CCCC2C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C29H33NO6/c1-4-35-26-18-21(15-16-24(26)36-19-20-10-6-5-7-11-20)27(30-17-9-13-23(30)29(31)32)22-12-8-14-25(33-2)28(22)34-3/h5-8,10-12,14-16,18,23,27H,4,9,13,17,19H2,1-3H3,(H,31,32)
InChIKeyAFAYKUCTWSILLZ-UHFFFAOYSA-N
MW491.58 g/mol
LogP5.32
Rot. Bonds11

About 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 5023664) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID5023664
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1cc(C(c2cccc(OC)c2OC)N2CCCC2C(=O)O)ccc1OCc1ccccc1
InChIInChI=1S/C29H33NO6/c1-4-35-26-18-21(15-16-24(26)36-19-20-10-6-5-7-11-20)27(30-17-9-13-23(30)29(31)32)22-12-8-14-25(33-2)28(22)34-3/h5-8,10-12,14-16,18,23,27H,4,9,13,17,19H2,1-3H3,(H,31,32)
InChIKeyAFAYKUCTWSILLZ-UHFFFAOYSA-N
XLogP5.32
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442662
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4029516
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3536032
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3658747
1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5173108
1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3971301
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-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908765
1-[(3-ethoxy-4-phenylmethoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4274767
1-[(4-ethoxy-3-methoxyphenyl)-phenylmethyl]pyrrolidine-2-carboxylic acid
CID 3313050
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3999767

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 5023664) is 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is CCOc1cc(C(c2cccc(OC)c2OC)N2CCCC2C(=O)O)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AFAYKUCTWSILLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6/c1-4-35-26-18-21(15-16-24(26)36-19-20-10-6-5-7-11-20)27(30-17-9-13-23(30)29(31)32)22-12-8-14-25(33-2)28(22)34-3/h5-8,10-12,14-16,18,23,27H,4,9,13,17,19H2,1-3H3,(H,31,32).
What are the key properties of 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 491.58 g/mol, XLogP of 5.32, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5023664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).