1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid

C21H24BrNO4 — CID 4645105

IUPAC1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cccc(C(c2ccc(Br)cc2)N2CCCCC2C(=O)O)c1OC
InChIInChI=1S/C21H24BrNO4/c1-26-18-8-5-6-16(20(18)27-2)19(14-9-11-15(22)12-10-14)23-13-4-3-7-17(23)21(24)25/h5-6,8-12,17,19H,3-4,7,13H2,1-2H3,(H,24,25)
InChIKeyYPESOKILCWZPLH-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.49
Rot. Bonds6

About 1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid

1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 4645105) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is 1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID4645105
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Name1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1cccc(C(c2ccc(Br)cc2)N2CCCCC2C(=O)O)c1OC
InChIInChI=1S/C21H24BrNO4/c1-26-18-8-5-6-16(20(18)27-2)19(14-9-11-15(22)12-10-14)23-13-4-3-7-17(23)21(24)25/h5-6,8-12,17,19H,3-4,7,13H2,1-2H3,(H,24,25)
InChIKeyYPESOKILCWZPLH-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-[(2,3-dimethoxyphenyl)-(4-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4036700
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4268195
1-[(2,3-dimethoxyphenyl)-(furan-2-yl)methyl]piperidine-2-carboxylic acid
CID 5041617
1-[(5-bromo-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5108886
1-[(2,3-dimethoxyphenyl)-(2,5-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3966588
1-[(3-methylphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3350055
1-[(2-bromophenyl)-(2,6-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4683432
1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-2-carboxylic acid
CID 4030407
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-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 5023664
1-[(3-ethoxy-4-methoxyphenyl)-naphthalen-1-ylmethyl]piperidine-2-carboxylic acid
CID 3658747

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid (CID 4645105) is 1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid is COc1cccc(C(c2ccc(Br)cc2)N2CCCCC2C(=O)O)c1OC.
What is the InChIKey of 1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is YPESOKILCWZPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-26-18-8-5-6-16(20(18)27-2)19(14-9-11-15(22)12-10-14)23-13-4-3-7-17(23)21(24)25/h5-6,8-12,17,19H,3-4,7,13H2,1-2H3,(H,24,25).
What are the key properties of 1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid?
1-[(4-bromophenyl)-(2,3-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-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4645105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).