1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid

C21H25NO4 — CID 3876106

IUPAC1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(OC)c1C(c1ccccc1C)N1CCCC1C(=O)O
InChIInChI=1S/C21H25NO4/c1-14-8-4-5-9-15(14)20(22-13-7-10-16(22)21(23)24)19-17(25-2)11-6-12-18(19)26-3/h4-6,8-9,11-12,16,20H,7,10,13H2,1-3H3,(H,23,24)
InChIKeyBSDYABPYYTUKKF-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.65
Rot. Bonds6

About 1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3876106) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3876106
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(OC)c1C(c1ccccc1C)N1CCCC1C(=O)O
InChIInChI=1S/C21H25NO4/c1-14-8-4-5-9-15(14)20(22-13-7-10-16(22)21(23)24)19-17(25-2)11-6-12-18(19)26-3/h4-6,8-9,11-12,16,20H,7,10,13H2,1-3H3,(H,23,24)
InChIKeyBSDYABPYYTUKKF-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-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4568163
1-[(2,6-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 4311500
1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4683432
1-[(5-fluoro-2-methoxyphenyl)-(2-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4032489
1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4019790
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4020341
1-[(2-methoxyphenyl)-(3-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 5125172
1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4036700
1-[(2,6-dimethoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3908765
1-[(5-chloro-2-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4039276
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3880673
1-[(3-fluoro-4-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3926081

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3876106) is 1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1cccc(OC)c1C(c1ccccc1C)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BSDYABPYYTUKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-14-8-4-5-9-15(14)20(22-13-7-10-16(22)21(23)24)19-17(25-2)11-6-12-18(19)26-3/h4-6,8-9,11-12,16,20H,7,10,13H2,1-3H3,(H,23,24).
What are the key properties of 1-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(2,6-dimethoxyphenyl)-(2-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-[(2,6-dimethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3876106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).