1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate;tetrabutylazanium

C27H54N2O4 — CID 164672875

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate;tetrabutylazanium
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)[O-])CC1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C11H19NO4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h5-16H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14)/q+1;/p-1
InChIKeySHZLSZJOQUHCFK-UHFFFAOYSA-M
MW470.74 g/mol
LogP5.39
Rot. Bonds13

About 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate;tetrabutylazanium

1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate;tetrabutylazanium (PubChem CID 164672875) has the molecular formula C27H54N2O4 and a molecular weight of 470.74 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate;tetrabutylazanium.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate;tetrabutylazanium
PubChem CID164672875
Molecular FormulaC27H54N2O4
Molecular Weight470.74 g/mol
Exact Mass470.41
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate;tetrabutylazanium
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)[O-])CC1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36N.C11H19NO4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h5-16H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14)/q+1;/p-1
InChIKeySHZLSZJOQUHCFK-UHFFFAOYSA-M
XLogP5.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate;tetrabutylazanium?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate;tetrabutylazanium (CID 164672875) is 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate;tetrabutylazanium.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate;tetrabutylazanium?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate;tetrabutylazanium is CC(C)(C)OC(=O)N1CCC(C(=O)[O-])CC1.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate;tetrabutylazanium?
The InChIKey is SHZLSZJOQUHCFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C11H19NO4/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-11(2,3)16-10(15)12-6-4-8(5-7-12)9(13)14/h5-16H2,1-4H3;8H,4-7H2,1-3H3,(H,13,14)/q+1;/p-1.
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate;tetrabutylazanium?
1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate;tetrabutylazanium has a molecular weight of 470.74 g/mol, XLogP of 5.39, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylate;tetrabutylazanium is sourced from PubChem (CID 164672875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).