[1-[4-(4-bromophenyl)piperidin-1-yl]-2-methylpropan-2-yl] formate

C16H22BrNO2 — CID 175565606

IUPAC[1-[4-(4-bromophenyl)piperidin-1-yl]-2-methylpropan-2-yl] formate
SMILESCC(C)(CN1CCC(c2ccc(Br)cc2)CC1)OC=O
InChIInChI=1S/C16H22BrNO2/c1-16(2,20-12-19)11-18-9-7-14(8-10-18)13-3-5-15(17)6-4-13/h3-6,12,14H,7-11H2,1-2H3
InChIKeySEONAJXITBGLDK-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.58
Rot. Bonds5

About [1-[4-(4-bromophenyl)piperidin-1-yl]-2-methylpropan-2-yl] formate

[1-[4-(4-bromophenyl)piperidin-1-yl]-2-methylpropan-2-yl] formate (PubChem CID 175565606) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is [1-[4-(4-bromophenyl)piperidin-1-yl]-2-methylpropan-2-yl] formate.

Molecular Properties

Compound Name[1-[4-(4-bromophenyl)piperidin-1-yl]-2-methylpropan-2-yl] formate
PubChem CID175565606
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name[1-[4-(4-bromophenyl)piperidin-1-yl]-2-methylpropan-2-yl] formate
SMILESCC(C)(CN1CCC(c2ccc(Br)cc2)CC1)OC=O
InChIInChI=1S/C16H22BrNO2/c1-16(2,20-12-19)11-18-9-7-14(8-10-18)13-3-5-15(17)6-4-13/h3-6,12,14H,7-11H2,1-2H3
InChIKeySEONAJXITBGLDK-UHFFFAOYSA-N
XLogP3.58
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-bromophenyl)piperidin-1-yl]-2-methylpropan-2-yl] formate?
The IUPAC name of [1-[4-(4-bromophenyl)piperidin-1-yl]-2-methylpropan-2-yl] formate (CID 175565606) is [1-[4-(4-bromophenyl)piperidin-1-yl]-2-methylpropan-2-yl] formate.
What is the SMILES notation for [1-[4-(4-bromophenyl)piperidin-1-yl]-2-methylpropan-2-yl] formate?
The canonical SMILES for [1-[4-(4-bromophenyl)piperidin-1-yl]-2-methylpropan-2-yl] formate is CC(C)(CN1CCC(c2ccc(Br)cc2)CC1)OC=O.
What is the InChIKey of [1-[4-(4-bromophenyl)piperidin-1-yl]-2-methylpropan-2-yl] formate?
The InChIKey is SEONAJXITBGLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-16(2,20-12-19)11-18-9-7-14(8-10-18)13-3-5-15(17)6-4-13/h3-6,12,14H,7-11H2,1-2H3.
What are the key properties of [1-[4-(4-bromophenyl)piperidin-1-yl]-2-methylpropan-2-yl] formate?
[1-[4-(4-bromophenyl)piperidin-1-yl]-2-methylpropan-2-yl] formate has a molecular weight of 340.26 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-bromophenyl)piperidin-1-yl]-2-methylpropan-2-yl] formate is sourced from PubChem (CID 175565606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).