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

C14H18BrNO3 — CID 43440742

IUPAC1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCOc2cccc(Br)c2)C1
InChIInChI=1S/C14H18BrNO3/c15-12-4-1-5-13(9-12)19-8-7-16-6-2-3-11(10-16)14(17)18/h1,4-5,9,11H,2-3,6-8,10H2,(H,17,18)
InChIKeyQRAAQUGSLLTDHS-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.62
Rot. Bonds5

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

1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid (PubChem CID 43440742) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
PubChem CID43440742
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCOc2cccc(Br)c2)C1
InChIInChI=1S/C14H18BrNO3/c15-12-4-1-5-13(9-12)19-8-7-16-6-2-3-11(10-16)14(17)18/h1,4-5,9,11H,2-3,6-8,10H2,(H,17,18)
InChIKeyQRAAQUGSLLTDHS-UHFFFAOYSA-N
XLogP2.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide
CID 103617459
1-[2-(4-amino-3-methylphenoxy)ethyl]piperidine-3-carboxylic acid
CID 82162790
(3R)-1-(4-phenoxybutyl)piperidine-3-carboxylic acid;hydrochloride
CID 67723520
(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049033
1-[2-(3-bromophenoxy)ethyl]piperidine-4-carboxamide
CID 9442914
1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine
CID 62959239
1-[2-(3-bromophenoxy)ethyl]azepane-2-carboxylic acid
CID 64561789
(3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid
CID 124682029
2-[2-(3-bromophenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 113336045
(3S)-1-[2-(2-chlorophenoxy)ethyl]piperidine-3-carboxylic acid
CID 93048495
1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid
CID 116819531

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid (CID 43440742) is 1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CCOc2cccc(Br)c2)C1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid?
The InChIKey is QRAAQUGSLLTDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c15-12-4-1-5-13(9-12)19-8-7-16-6-2-3-11(10-16)14(17)18/h1,4-5,9,11H,2-3,6-8,10H2,(H,17,18).
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid?
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid has a molecular weight of 328.21 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 43440742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).