1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid

C14H18BrNO2 — CID 95404985

IUPAC1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCc2cccc(Br)c2)CC1
InChIInChI=1S/C14H18BrNO2/c15-13-3-1-2-11(10-13)4-7-16-8-5-12(6-9-16)14(17)18/h1-3,10,12H,4-9H2,(H,17,18)
InChIKeyYRBNSXLBIIONSR-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.79
Rot. Bonds4

About 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid

1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid (PubChem CID 95404985) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid
PubChem CID95404985
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCc2cccc(Br)c2)CC1
InChIInChI=1S/C14H18BrNO2/c15-13-3-1-2-11(10-13)4-7-16-8-5-12(6-9-16)14(17)18/h1-3,10,12H,4-9H2,(H,17,18)
InChIKeyYRBNSXLBIIONSR-UHFFFAOYSA-N
XLogP2.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboperoxoate
CID 155156067
1-[2-(3-bromophenyl)ethyl]piperazine
CID 53407154
1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carboxylic acid
CID 116837745
4-[(3-bromophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63783652
(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
CID 66262981
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
1-[2-(3-bromophenyl)ethyl]-4-(2-methoxyethyl)piperazine
CID 86795936
1-[2-(3-bromophenyl)ethyl]piperidin-3-amine
CID 82160236
1-[2-(1,2,3,4-tetrahydroquinolin-6-yl)ethyl]piperidine-4-carboxylic acid
CID 82255711
1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid
CID 64559561
[1-[2-(3-methylphenyl)ethyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 174727884
1-[[5-(3-bromophenyl)-1,3-oxazol-2-yl]methyl]piperidine-4-carboxylic acid
CID 119907505

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid (CID 95404985) is 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(CCc2cccc(Br)c2)CC1.
What is the InChIKey of 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid?
The InChIKey is YRBNSXLBIIONSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-13-3-1-2-11(10-13)4-7-16-8-5-12(6-9-16)14(17)18/h1-3,10,12H,4-9H2,(H,17,18).
What are the key properties of 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid?
1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid has a molecular weight of 312.21 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 95404985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).