4-(bromomethyl)-4-(4-bromophenyl)piperidine-1-carboxylic acid

C13H15Br2NO2 — CID 91615874

IUPAC4-(bromomethyl)-4-(4-bromophenyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CBr)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H15Br2NO2/c14-9-13(10-1-3-11(15)4-2-10)5-7-16(8-6-13)12(17)18/h1-4H,5-9H2,(H,17,18)
InChIKeyMDRSVOJLLSKSDZ-UHFFFAOYSA-N
MW377.08 g/mol
LogP3.86
Rot. Bonds2

About 4-(bromomethyl)-4-(4-bromophenyl)piperidine-1-carboxylic acid

4-(bromomethyl)-4-(4-bromophenyl)piperidine-1-carboxylic acid (PubChem CID 91615874) has the molecular formula C13H15Br2NO2 and a molecular weight of 377.08 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(4-bromophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(bromomethyl)-4-(4-bromophenyl)piperidine-1-carboxylic acid
PubChem CID91615874
Molecular FormulaC13H15Br2NO2
Molecular Weight377.08 g/mol
Exact Mass374.95
IUPAC Name4-(bromomethyl)-4-(4-bromophenyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CBr)(c2ccc(Br)cc2)CC1
InChIInChI=1S/C13H15Br2NO2/c14-9-13(10-1-3-11(15)4-2-10)5-7-16(8-6-13)12(17)18/h1-4H,5-9H2,(H,17,18)
InChIKeyMDRSVOJLLSKSDZ-UHFFFAOYSA-N
XLogP3.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.08
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(4-bromophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(bromomethyl)-4-(4-bromophenyl)piperidine-1-carboxylic acid (CID 91615874) is 4-(bromomethyl)-4-(4-bromophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(bromomethyl)-4-(4-bromophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(bromomethyl)-4-(4-bromophenyl)piperidine-1-carboxylic acid is O=C(O)N1CCC(CBr)(c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-(bromomethyl)-4-(4-bromophenyl)piperidine-1-carboxylic acid?
The InChIKey is MDRSVOJLLSKSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO2/c14-9-13(10-1-3-11(15)4-2-10)5-7-16(8-6-13)12(17)18/h1-4H,5-9H2,(H,17,18).
What are the key properties of 4-(bromomethyl)-4-(4-bromophenyl)piperidine-1-carboxylic acid?
4-(bromomethyl)-4-(4-bromophenyl)piperidine-1-carboxylic acid has a molecular weight of 377.08 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(4-bromophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 91615874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).