1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid

C21H22BrCl2NO3 — CID 3253425

IUPAC1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1ccc(Cl)c(Cl)c1)N1CCCCC1C(=O)O
InChIInChI=1S/C21H22BrCl2NO3/c1-2-28-19-9-7-14(22)12-15(19)20(13-6-8-16(23)17(24)11-13)25-10-4-3-5-18(25)21(26)27/h6-9,11-12,18,20H,2-5,10H2,1H3,(H,26,27)
InChIKeyRHOFCSJUAUGOOD-UHFFFAOYSA-N
MW487.22 g/mol
LogP6.18
Rot. Bonds6

About 1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid

1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3253425) has the molecular formula C21H22BrCl2NO3 and a molecular weight of 487.22 g/mol. Its IUPAC name is 1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3253425
Molecular FormulaC21H22BrCl2NO3
Molecular Weight487.22 g/mol
Exact Mass485.02
IUPAC Name1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
SMILESCCOc1ccc(Br)cc1C(c1ccc(Cl)c(Cl)c1)N1CCCCC1C(=O)O
InChIInChI=1S/C21H22BrCl2NO3/c1-2-28-19-9-7-14(22)12-15(19)20(13-6-8-16(23)17(24)11-13)25-10-4-3-5-18(25)21(26)27/h6-9,11-12,18,20H,2-5,10H2,1H3,(H,26,27)
InChIKeyRHOFCSJUAUGOOD-UHFFFAOYSA-N
XLogP6.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.22
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dichlorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5042523
1-[(5-bromo-2-ethoxyphenyl)-(4-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3943198
1-[(5-bromo-2-ethoxyphenyl)-(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3535700
1-[(5-bromo-2-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 3899161
1-[(3,4-dichlorophenyl)-(4-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3949622
1-[(2-bromophenyl)-(3,4-diethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4579342
1-[(5-bromo-2-ethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 4002773
1-[(3,4-dichlorophenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3912118
1-[1-(5-bromo-2-ethoxyphenyl)propyl]pyrrolidine-2-carboxylic acid
CID 4308796
1-[(5-bromo-2-methoxyphenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5140001
1-[(5-bromo-2-ethoxyphenyl)-(2-methylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3921062
1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4009536

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid (CID 3253425) is 1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid is CCOc1ccc(Br)cc1C(c1ccc(Cl)c(Cl)c1)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is RHOFCSJUAUGOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrCl2NO3/c1-2-28-19-9-7-14(22)12-15(19)20(13-6-8-16(23)17(24)11-13)25-10-4-3-5-18(25)21(26)27/h6-9,11-12,18,20H,2-5,10H2,1H3,(H,26,27).
What are the key properties of 1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 487.22 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-ethoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3253425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).