1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid

C22H26BrNO2 — CID 5138968

IUPAC1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCC(C)c1ccc(C(c2ccccc2Br)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C22H26BrNO2/c1-15(2)16-7-9-17(10-8-16)21(19-5-3-4-6-20(19)23)24-13-11-18(12-14-24)22(25)26/h3-10,15,18,21H,11-14H2,1-2H3,(H,25,26)
InChIKeyIBUXCHJROFUBLA-UHFFFAOYSA-N
MW416.36 g/mol
LogP5.46
Rot. Bonds5

About 1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid

1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 5138968) has the molecular formula C22H26BrNO2 and a molecular weight of 416.36 g/mol. Its IUPAC name is 1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID5138968
Molecular FormulaC22H26BrNO2
Molecular Weight416.36 g/mol
Exact Mass415.11
IUPAC Name1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCC(C)c1ccc(C(c2ccccc2Br)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C22H26BrNO2/c1-15(2)16-7-9-17(10-8-16)21(19-5-3-4-6-20(19)23)24-13-11-18(12-14-24)22(25)26/h3-10,15,18,21H,11-14H2,1-2H3,(H,25,26)
InChIKeyIBUXCHJROFUBLA-UHFFFAOYSA-N
XLogP5.46
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.36
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[bis(2-bromophenyl)methyl]piperidine-4-carboxylic acid
CID 4285852
1-[(2-bromophenyl)-(5-chloro-2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4031510
1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxylic acid
CID 4019605
1-[(2-bromophenyl)-(3-methyl-4-pyridinyl)methyl]piperidine-4-carboxylic acid
CID 5007255
1-[(4-fluorophenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4693784
1-[(2-bromo-4,5-dimethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
CID 3408594
1-[(5-bromo-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperidine-4-carboxylic acid
CID 3295348
1-[1,3-benzothiazol-2-yl-(2-bromophenyl)methyl]piperidine-4-carboxylic acid
CID 4019074
1-[bis(4-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3879435
1-[1,3-benzodioxol-5-yl-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid
CID 3280133
1-[(4-ethoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3572027
1-[(4-ethylphenyl)-(2-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3921354

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid (CID 5138968) is 1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid is CC(C)c1ccc(C(c2ccccc2Br)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is IBUXCHJROFUBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO2/c1-15(2)16-7-9-17(10-8-16)21(19-5-3-4-6-20(19)23)24-13-11-18(12-14-24)22(25)26/h3-10,15,18,21H,11-14H2,1-2H3,(H,25,26).
What are the key properties of 1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid?
1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 416.36 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)-(4-propan-2-ylphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 5138968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).