1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid

C14H17Br2NO2 — CID 122125340

IUPAC1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2ccc(Br)c(Br)c2)C1
InChIInChI=1S/C14H17Br2NO2/c1-9-4-11(14(18)19)8-17(6-9)7-10-2-3-12(15)13(16)5-10/h2-3,5,9,11H,4,6-8H2,1H3,(H,18,19)
InChIKeyRUZNFYJQRDIUQM-UHFFFAOYSA-N
MW391.10 g/mol
LogP3.75
Rot. Bonds3

About 1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid

1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122125340) has the molecular formula C14H17Br2NO2 and a molecular weight of 391.10 g/mol. Its IUPAC name is 1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122125340
Molecular FormulaC14H17Br2NO2
Molecular Weight391.10 g/mol
Exact Mass388.96
IUPAC Name1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(Cc2ccc(Br)c(Br)c2)C1
InChIInChI=1S/C14H17Br2NO2/c1-9-4-11(14(18)19)8-17(6-9)7-10-2-3-12(15)13(16)5-10/h2-3,5,9,11H,4,6-8H2,1H3,(H,18,19)
InChIKeyRUZNFYJQRDIUQM-UHFFFAOYSA-N
XLogP3.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.10
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylic acid
CID 122121535
5-methyl-1-[(2-methylquinolin-6-yl)methyl]piperidine-3-carboxylic acid
CID 122125208
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125314
1-[(2-bromo-5-chloro-4-methylphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125116
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125223
1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125528
5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122125387
1-[(1-benzylpyrazol-4-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125500
1-[[3-(cyclohexylmethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125440
5-methyl-1-[(5-methylthiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 122125506
1-[(4-methoxynaphthalen-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125111
(3S)-1-[(4-bromo-3-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 124596596

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid (CID 122125340) is 1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(Cc2ccc(Br)c(Br)c2)C1.
What is the InChIKey of 1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is RUZNFYJQRDIUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO2/c1-9-4-11(14(18)19)8-17(6-9)7-10-2-3-12(15)13(16)5-10/h2-3,5,9,11H,4,6-8H2,1H3,(H,18,19).
What are the key properties of 1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid?
1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 391.10 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122125340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).