3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid

C13H17BrN2O2 — CID 117011872

IUPAC3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid
SMILESCc1ccc(N2CCCC(N)(C(=O)O)C2)c(Br)c1
InChIInChI=1S/C13H17BrN2O2/c1-9-3-4-11(10(14)7-9)16-6-2-5-13(15,8-16)12(17)18/h3-4,7H,2,5-6,8,15H2,1H3,(H,17,18)
InChIKeyIFVNPYFBGCRUCM-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.14
Rot. Bonds2

About 3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid

3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid (PubChem CID 117011872) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid
PubChem CID117011872
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid
SMILESCc1ccc(N2CCCC(N)(C(=O)O)C2)c(Br)c1
InChIInChI=1S/C13H17BrN2O2/c1-9-3-4-11(10(14)7-9)16-6-2-5-13(15,8-16)12(17)18/h3-4,7H,2,5-6,8,15H2,1H3,(H,17,18)
InChIKeyIFVNPYFBGCRUCM-UHFFFAOYSA-N
XLogP2.14
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117011884
3-amino-1-(2,6-dimethylphenyl)piperidine-3-carboxylic acid
CID 117011842
4-amino-1-(2,5-dimethylphenyl)piperidine-4-carboxylic acid
CID 117011771
4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid
CID 117011802
1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113079456
1-(2-bromo-4-methylphenyl)-4,4-difluoropiperidine
CID 117007800
3-amino-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 117011902
2-(2-azaspiro[3.3]heptan-2-yl)-5-methylbenzoic acid
CID 79687789
2-(3,3-diethylazetidin-1-yl)-5-methylbenzoic acid
CID 79687578
3-amino-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxylic acid
CID 107325393
3-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzoic acid
CID 82800705
3-amino-1-(4-nitro-1,3-benzothiazol-5-yl)pyrrolidine-3-carboxylic acid
CID 107325280

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid (CID 117011872) is 3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid is Cc1ccc(N2CCCC(N)(C(=O)O)C2)c(Br)c1.
What is the InChIKey of 3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid?
The InChIKey is IFVNPYFBGCRUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9-3-4-11(10(14)7-9)16-6-2-5-13(15,8-16)12(17)18/h3-4,7H,2,5-6,8,15H2,1H3,(H,17,18).
What are the key properties of 3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid?
3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid has a molecular weight of 313.19 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 117011872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).