2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium

C30H37NO2P+ — CID 21180693

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium
SMILESCC(C)(C)OC(=O)N1CCC(CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H37NO2P/c1-30(2,3)33-29(32)31-22-19-25(20-23-31)21-24-34(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,25H,19-24H2,1-3H3/q+1
InChIKeyIOUYXKVCAPMVMD-UHFFFAOYSA-N
MW474.61 g/mol
LogP6.02
Rot. Bonds6

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium (PubChem CID 21180693) has the molecular formula C30H37NO2P+ and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium
PubChem CID21180693
Molecular FormulaC30H37NO2P+
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium
SMILESCC(C)(C)OC(=O)N1CCC(CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H37NO2P/c1-30(2,3)33-29(32)31-22-19-25(20-23-31)21-24-34(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,25H,19-24H2,1-3H3/q+1
InChIKeyIOUYXKVCAPMVMD-UHFFFAOYSA-N
XLogP6.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium (CID 21180693) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium is CC(C)(C)OC(=O)N1CCC(CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium?
The InChIKey is IOUYXKVCAPMVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO2P/c1-30(2,3)33-29(32)31-22-19-25(20-23-31)21-24-34(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-18,25H,19-24H2,1-3H3/q+1.
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium has a molecular weight of 474.61 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl-triphenylphosphanium is sourced from PubChem (CID 21180693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).