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

C22H26BrNO6 — CID 5108886

IUPAC1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1C(c1cc(OC)c(OC)c(OC)c1)N1CCCC1C(=O)O
InChIInChI=1S/C22H26BrNO6/c1-27-17-8-7-14(23)12-15(17)20(24-9-5-6-16(24)22(25)26)13-10-18(28-2)21(30-4)19(11-13)29-3/h7-8,10-12,16,20H,5-6,9H2,1-4H3,(H,25,26)
InChIKeyBXULUOWRFOHWEM-UHFFFAOYSA-N
MW480.36 g/mol
LogP4.12
Rot. Bonds8

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

1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 5108886) has the molecular formula C22H26BrNO6 and a molecular weight of 480.36 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID5108886
Molecular FormulaC22H26BrNO6
Molecular Weight480.36 g/mol
Exact Mass479.09
IUPAC Name1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(Br)cc1C(c1cc(OC)c(OC)c(OC)c1)N1CCCC1C(=O)O
InChIInChI=1S/C22H26BrNO6/c1-27-17-8-7-14(23)12-15(17)20(24-9-5-6-16(24)22(25)26)13-10-18(28-2)21(30-4)19(11-13)29-3/h7-8,10-12,16,20H,5-6,9H2,1-4H3,(H,25,26)
InChIKeyBXULUOWRFOHWEM-UHFFFAOYSA-N
XLogP4.12
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-bromophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3911548
1-[(2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5173108
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4268195
1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5018582
1-[(5-bromo-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3686880
1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3944924
1-[(5-bromo-2-methoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5140001
1-[1-benzothiophen-3-yl-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3949101
1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4038011
1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4645105
1-[(4-ethylphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3427116
1-[(4-bromophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5180897

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid (CID 5108886) is 1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is COc1ccc(Br)cc1C(c1cc(OC)c(OC)c(OC)c1)N1CCCC1C(=O)O.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BXULUOWRFOHWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO6/c1-27-17-8-7-14(23)12-15(17)20(24-9-5-6-16(24)22(25)26)13-10-18(28-2)21(30-4)19(11-13)29-3/h7-8,10-12,16,20H,5-6,9H2,1-4H3,(H,25,26).
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid?
1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 480.36 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 5108886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).