tert-butyl 4-(1-methanidylpiperidin-1-ium-4-yl)piperidine-1-carboxylate

C16H30N2O2 — CID 59835787

IUPACtert-butyl 4-(1-methanidylpiperidin-1-ium-4-yl)piperidine-1-carboxylate
SMILES[CH2-][NH+]1CCC(C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C16H30N2O2/c1-16(2,3)20-15(19)18-11-7-14(8-12-18)13-5-9-17(4)10-6-13/h13-14,17H,4-12H2,1-3H3
InChIKeyULZPDXMRGNPLAH-UHFFFAOYSA-N
MW282.43 g/mol
LogP1.72
Rot. Bonds1

About tert-butyl 4-(1-methanidylpiperidin-1-ium-4-yl)piperidine-1-carboxylate

tert-butyl 4-(1-methanidylpiperidin-1-ium-4-yl)piperidine-1-carboxylate (PubChem CID 59835787) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is tert-butyl 4-(1-methanidylpiperidin-1-ium-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1-methanidylpiperidin-1-ium-4-yl)piperidine-1-carboxylate
PubChem CID59835787
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Nametert-butyl 4-(1-methanidylpiperidin-1-ium-4-yl)piperidine-1-carboxylate
SMILES[CH2-][NH+]1CCC(C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C16H30N2O2/c1-16(2,3)20-15(19)18-11-7-14(8-12-18)13-5-9-17(4)10-6-13/h13-14,17H,4-12H2,1-3H3
InChIKeyULZPDXMRGNPLAH-UHFFFAOYSA-N
XLogP1.72
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-methanidylpiperidin-1-ium-4-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(1-methanidylpiperidin-1-ium-4-yl)piperidine-1-carboxylate (CID 59835787) is tert-butyl 4-(1-methanidylpiperidin-1-ium-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(1-methanidylpiperidin-1-ium-4-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(1-methanidylpiperidin-1-ium-4-yl)piperidine-1-carboxylate is [CH2-][NH+]1CCC(C2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl 4-(1-methanidylpiperidin-1-ium-4-yl)piperidine-1-carboxylate?
The InChIKey is ULZPDXMRGNPLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-16(2,3)20-15(19)18-11-7-14(8-12-18)13-5-9-17(4)10-6-13/h13-14,17H,4-12H2,1-3H3.
What are the key properties of tert-butyl 4-(1-methanidylpiperidin-1-ium-4-yl)piperidine-1-carboxylate?
tert-butyl 4-(1-methanidylpiperidin-1-ium-4-yl)piperidine-1-carboxylate has a molecular weight of 282.43 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-methanidylpiperidin-1-ium-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 59835787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).