1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid

C15H19BrClNO2 — CID 122125116

IUPAC1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(Br)c(CN2CC(C)CC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C15H19BrClNO2/c1-9-3-12(15(19)20)8-18(6-9)7-11-5-14(17)10(2)4-13(11)16/h4-5,9,12H,3,6-8H2,1-2H3,(H,19,20)
InChIKeyIEUNMJGUGYDODR-UHFFFAOYSA-N
MW360.68 g/mol
LogP3.95
Rot. Bonds3

About 1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid

1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122125116) has the molecular formula C15H19BrClNO2 and a molecular weight of 360.68 g/mol. Its IUPAC name is 1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122125116
Molecular FormulaC15H19BrClNO2
Molecular Weight360.68 g/mol
Exact Mass359.03
IUPAC Name1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCc1cc(Br)c(CN2CC(C)CC(C(=O)O)C2)cc1Cl
InChIInChI=1S/C15H19BrClNO2/c1-9-3-12(15(19)20)8-18(6-9)7-11-5-14(17)10(2)4-13(11)16/h4-5,9,12H,3,6-8H2,1-2H3,(H,19,20)
InChIKeyIEUNMJGUGYDODR-UHFFFAOYSA-N
XLogP3.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.68
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125223
1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125340
1-[(2-chloro-5-nitrophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121261
1-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121791
5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 122125506
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125314
1-[(4-methoxynaphthalen-1-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125443
5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
5-methyl-1-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]piperidine-3-carboxylic acid
CID 122121188
1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121437
1-[(2,5-dichlorophenyl)methyl]azetidine-3-carboxylic acid
CID 65317178
5-methyl-1-[(2-methylquinolin-6-yl)methyl]piperidine-3-carboxylic acid
CID 122125208

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid (CID 122125116) is 1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid is Cc1cc(Br)c(CN2CC(C)CC(C(=O)O)C2)cc1Cl.
What is the InChIKey of 1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is IEUNMJGUGYDODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO2/c1-9-3-12(15(19)20)8-18(6-9)7-11-5-14(17)10(2)4-13(11)16/h4-5,9,12H,3,6-8H2,1-2H3,(H,19,20).
What are the key properties of 1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid?
1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 360.68 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122125116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).