1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid

C13H14BrNO4 — CID 116819531

IUPAC1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Oc2cccc(Br)c2)C1
InChIInChI=1S/C13H14BrNO4/c14-10-4-1-5-11(7-10)19-13(18)15-6-2-3-9(8-15)12(16)17/h1,4-5,7,9H,2-3,6,8H2,(H,16,17)
InChIKeyYRCWOHKPZUCWDL-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.74
Rot. Bonds2

About 1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid

1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid (PubChem CID 116819531) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid
PubChem CID116819531
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)Oc2cccc(Br)c2)C1
InChIInChI=1S/C13H14BrNO4/c14-10-4-1-5-11(7-10)19-13(18)15-6-2-3-9(8-15)12(16)17/h1,4-5,7,9H,2-3,6,8H2,(H,16,17)
InChIKeyYRCWOHKPZUCWDL-UHFFFAOYSA-N
XLogP2.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenoxy)carbonylpyrrolidine-3-carboxylic acid
CID 116819510
bis(3-fluorophenyl) piperidine-1,3-dicarboxylate
CID 137465751
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440742
1-[2-(3-bromophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63031622
(3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 125148642
(3-bromophenyl) 4-oxopiperidine-1-carboxylate
CID 116819231
phenyl 3-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 63719182
(3R)-1-(6-bromopyridine-2-carbonyl)piperidine-3-carboxylic acid
CID 114037544
1-[2-[(3-bromophenyl)methyl]-4-methoxybutanoyl]piperidine-3-carboxylic acid
CID 119167743
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 9018061
1-[(2,5-dibromophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 61468314
1-(5-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 24710129

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid (CID 116819531) is 1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)Oc2cccc(Br)c2)C1.
What is the InChIKey of 1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid?
The InChIKey is YRCWOHKPZUCWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c14-10-4-1-5-11(7-10)19-13(18)15-6-2-3-9(8-15)12(16)17/h1,4-5,7,9H,2-3,6,8H2,(H,16,17).
What are the key properties of 1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid?
1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid has a molecular weight of 328.16 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenoxy)carbonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 116819531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).