1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid

C21H24BrNO4 — CID 4683432

IUPAC1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cccc(OC)c1C(c1ccccc1Br)N1CCCCC1C(=O)O
InChIInChI=1S/C21H24BrNO4/c1-26-17-11-7-12-18(27-2)19(17)20(14-8-3-4-9-15(14)22)23-13-6-5-10-16(23)21(24)25/h3-4,7-9,11-12,16,20H,5-6,10,13H2,1-2H3,(H,24,25)
InChIKeyRWFQXZLIHBWQLM-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.49
Rot. Bonds6

About 1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4683432) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4683432
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Name1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cccc(OC)c1C(c1ccccc1Br)N1CCCCC1C(=O)O
InChIInChI=1S/C21H24BrNO4/c1-26-17-11-7-12-18(27-2)19(17)20(14-8-3-4-9-15(14)22)23-13-6-5-10-16(23)21(24)25/h3-4,7-9,11-12,16,20H,5-6,10,13H2,1-2H3,(H,24,25)
InChIKeyRWFQXZLIHBWQLM-UHFFFAOYSA-N
XLogP4.49
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.49
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-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3876106
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3880673
1-[(2,6-dimethoxyphenyl)-(2,4-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 4311500
1-[(2-bromophenyl)-(3-ethoxy-4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5031430
1-[(2-bromophenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3481249
1-[(2-bromophenyl)-(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4005342
1-[(2-bromophenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 4645685
1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4645105
1-[(2-methoxyphenyl)-(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4020341
1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579342
1-[(2-bromophenyl)-(3-fluorophenyl)methyl]piperidine-2-carboxylic acid
CID 4539398

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 4683432) is 1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1cccc(OC)c1C(c1ccccc1Br)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is RWFQXZLIHBWQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-26-17-11-7-12-18(27-2)19(17)20(14-8-3-4-9-15(14)22)23-13-6-5-10-16(23)21(24)25/h3-4,7-9,11-12,16,20H,5-6,10,13H2,1-2H3,(H,24,25).
What are the key properties of 1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 434.33 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4683432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).