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

C22H27NO5 — CID 3902047

IUPAC1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(OC)c(C(c2cccc(C)c2)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C22H27NO5/c1-14-7-5-8-15(11-14)21(23-10-6-9-17(23)22(24)25)16-12-19(27-3)20(28-4)13-18(16)26-2/h5,7-8,11-13,17,21H,6,9-10H2,1-4H3,(H,24,25)
InChIKeyWVQWBBXTZDKIBQ-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.66
Rot. Bonds7

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

1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3902047) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3902047
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(OC)c(C(c2cccc(C)c2)N2CCCC2C(=O)O)cc1OC
InChIInChI=1S/C22H27NO5/c1-14-7-5-8-15(11-14)21(23-10-6-9-17(23)22(24)25)16-12-19(27-3)20(28-4)13-18(16)26-2/h5,7-8,11-13,17,21H,6,9-10H2,1-4H3,(H,24,25)
InChIKeyWVQWBBXTZDKIBQ-UHFFFAOYSA-N
XLogP3.66
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-fluoro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3946960
1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3350055
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4020341
1-[(2-fluorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4242089
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3880673
1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4645685
1-[(2,5-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3934510
1-[(3-chlorophenyl)-(2,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4587330
1-[[4-(trifluoromethyl)phenyl]-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3933710
1-[(3,4-dichlorophenyl)-(3-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4591152
1-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4036700
1-[(3-methylphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3986635

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3902047) is 1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1cc(OC)c(C(c2cccc(C)c2)N2CCCC2C(=O)O)cc1OC.
What is the InChIKey of 1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WVQWBBXTZDKIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-14-7-5-8-15(11-14)21(23-10-6-9-17(23)22(24)25)16-12-19(27-3)20(28-4)13-18(16)26-2/h5,7-8,11-13,17,21H,6,9-10H2,1-4H3,(H,24,25).
What are the key properties of 1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3902047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).