1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

C28H29NO7 — CID 3995939

IUPAC1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(c2ccc3c(c2)OCO3)N2CCCC2C(=O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C28H29NO7/c1-32-24-14-20(15-25(33-2)27(24)34-16-18-7-4-3-5-8-18)26(29-12-6-9-21(29)28(30)31)19-10-11-22-23(13-19)36-17-35-22/h3-5,7-8,10-11,13-15,21,26H,6,9,12,16-17H2,1-2H3,(H,30,31)
InChIKeyAMJXEIFLDCUQMG-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.65
Rot. Bonds9

About 1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid

1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 3995939) has the molecular formula C28H29NO7 and a molecular weight of 491.54 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID3995939
Molecular FormulaC28H29NO7
Molecular Weight491.54 g/mol
Exact Mass491.19
IUPAC Name1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc(C(c2ccc3c(c2)OCO3)N2CCCC2C(=O)O)cc(OC)c1OCc1ccccc1
InChIInChI=1S/C28H29NO7/c1-32-24-14-20(15-25(33-2)27(24)34-16-18-7-4-3-5-8-18)26(29-12-6-9-21(29)28(30)31)19-10-11-22-23(13-19)36-17-35-22/h3-5,7-8,10-11,13-15,21,26H,6,9,12,16-17H2,1-2H3,(H,30,31)
InChIKeyAMJXEIFLDCUQMG-UHFFFAOYSA-N
XLogP4.65
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1,3-benzodioxol-5-yl-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3996456
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-phenylmethyl]piperidine-2-carboxylic acid
CID 3641007
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-thiophen-3-ylmethyl]pyrrolidine-2-carboxylic acid
CID 3957689
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4529678
1-[1-(3,5-dimethoxy-4-phenylmethoxyphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 4264980
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3442662
1-[1,3-benzodioxol-5-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5007134
1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3999767
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 5169999
1-[(2,6-dimethoxyphenyl)-(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3648118
1-[(4-ethylphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3427116
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5023664

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 3995939) is 1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1cc(C(c2ccc3c(c2)OCO3)N2CCCC2C(=O)O)cc(OC)c1OCc1ccccc1.
What is the InChIKey of 1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AMJXEIFLDCUQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO7/c1-32-24-14-20(15-25(33-2)27(24)34-16-18-7-4-3-5-8-18)26(29-12-6-9-21(29)28(30)31)19-10-11-22-23(13-19)36-17-35-22/h3-5,7-8,10-11,13-15,21,26H,6,9,12,16-17H2,1-2H3,(H,30,31).
What are the key properties of 1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 491.54 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-yl-(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3995939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).