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

C21H25NO4 — CID 4036700

IUPAC1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C(c2ccc(C)cc2)N2CCCC2C(=O)O)c1OC
InChIInChI=1S/C21H25NO4/c1-14-9-11-15(12-10-14)19(22-13-5-7-17(22)21(23)24)16-6-4-8-18(25-2)20(16)26-3/h4,6,8-12,17,19H,5,7,13H2,1-3H3,(H,23,24)
InChIKeyOULXJPDWEYUCLP-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.65
Rot. Bonds6

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

1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 4036700) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID4036700
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C(c2ccc(C)cc2)N2CCCC2C(=O)O)c1OC
InChIInChI=1S/C21H25NO4/c1-14-9-11-15(12-10-14)19(22-13-5-7-17(22)21(23)24)16-6-4-8-18(25-2)20(16)26-3/h4,6,8-12,17,19H,5,7,13H2,1-3H3,(H,23,24)
InChIKeyOULXJPDWEYUCLP-UHFFFAOYSA-N
XLogP3.65
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4645105
1-[(2,3-dimethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3966588
1-[(4-methylphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3938794
1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3350055
1-[(2,3-dimethoxyphenyl)-(furan-2-yl)methyl]piperidine-2-carboxylic acid
CID 5041617
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5023664
1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5173108
1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3876106
1-[(2,3-dimethoxyphenyl)-(5-ethyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442672
1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3902047
1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3926081
1-[(3,4-dichlorophenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3912118

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 4036700) is 1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1cccc(C(c2ccc(C)cc2)N2CCCC2C(=O)O)c1OC.
What is the InChIKey of 1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OULXJPDWEYUCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-14-9-11-15(12-10-14)19(22-13-5-7-17(22)21(23)24)16-6-4-8-18(25-2)20(16)26-3/h4,6,8-12,17,19H,5,7,13H2,1-3H3,(H,23,24).
What are the key properties of 1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 355.43 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4036700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).