1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

C20H20F3NO3 — CID 3914402

IUPAC1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C(c2cccc(C(F)(F)F)c2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C20H20F3NO3/c1-27-16-8-3-6-14(12-16)18(24-10-4-9-17(24)19(25)26)13-5-2-7-15(11-13)20(21,22)23/h2-3,5-8,11-12,17-18H,4,9-10H2,1H3,(H,25,26)
InChIKeyJJKUQVQTKXBYTO-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.35
Rot. Bonds5

About 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid

1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3914402) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID3914402
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C(c2cccc(C(F)(F)F)c2)N2CCCC2C(=O)O)c1
InChIInChI=1S/C20H20F3NO3/c1-27-16-8-3-6-14(12-16)18(24-10-4-9-17(24)19(25)26)13-5-2-7-15(11-13)20(21,22)23/h2-3,5-8,11-12,17-18H,4,9-10H2,1H3,(H,25,26)
InChIKeyJJKUQVQTKXBYTO-UHFFFAOYSA-N
XLogP4.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5001366
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3388969
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3939632
1-[(3-methylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 4317253
1-[(3,5-dimethylphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 3470962
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 3638795
1-[(4-fluorophenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3995411
1-[(2-ethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5179597
1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]pyrrolidine-2-carboxylic acid
CID 4994063
1-[(3-methoxyphenyl)-thiophen-2-ylmethyl]piperidine-2-carboxylic acid
CID 4009293
1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3934510
1-[(3-methoxyphenyl)-(3-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 3595943

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 3914402) is 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is COc1cccc(C(c2cccc(C(F)(F)F)c2)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JJKUQVQTKXBYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-27-16-8-3-6-14(12-16)18(24-10-4-9-17(24)19(25)26)13-5-2-7-15(11-13)20(21,22)23/h2-3,5-8,11-12,17-18H,4,9-10H2,1H3,(H,25,26).
What are the key properties of 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid?
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 379.38 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3914402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).