1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid

C14H18BrNO2 — CID 106745111

IUPAC1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1Cc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO2/c1-10-8-12(14(17)18)6-7-16(10)9-11-2-4-13(15)5-3-11/h2-5,10,12H,6-9H2,1H3,(H,17,18)
InChIKeyCIKNTNUQZGYIJU-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.13
Rot. Bonds3

About 1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid

1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 106745111) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID106745111
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1Cc1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO2/c1-10-8-12(14(17)18)6-7-16(10)9-11-2-4-13(15)5-3-11/h2-5,10,12H,6-9H2,1H3,(H,17,18)
InChIKeyCIKNTNUQZGYIJU-UHFFFAOYSA-N
XLogP3.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-carbamoylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745166
1-[(4-acetamidophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745496
1-[(4-cyanophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744930
1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744992
1-[(3,4-difluorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744824
1-[(3-hydroxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745067
1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106865365
2-methyl-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 106745213
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid
CID 106745447
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400
1-[(3-ethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745667
4-[(4-amino-2-methylpiperidin-1-yl)methyl]benzoic acid
CID 115312935

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid (CID 106745111) is 1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1Cc1ccc(Br)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is CIKNTNUQZGYIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10-8-12(14(17)18)6-7-16(10)9-11-2-4-13(15)5-3-11/h2-5,10,12H,6-9H2,1H3,(H,17,18).
What are the key properties of 1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 312.21 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106745111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).