tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate

C15H27N3O2 — CID 67232663

IUPACtert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate
SMILES[H]/N=C1\CCCCN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H27N3O2/c1-15(2,3)20-14(19)17-10-7-12(8-11-17)18-9-5-4-6-13(18)16/h12,16H,4-11H2,1-3H3/b16-13+
InChIKeyPLVKKCFDICVXPK-DTQAZKPQSA-N
MW281.40 g/mol
LogP2.85
Rot. Bonds1

About tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate

tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate (PubChem CID 67232663) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate
PubChem CID67232663
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nametert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate
SMILES[H]/N=C1\CCCCN1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H27N3O2/c1-15(2,3)20-14(19)17-10-7-12(8-11-17)18-9-5-4-6-13(18)16/h12,16H,4-11H2,1-3H3/b16-13+
InChIKeyPLVKKCFDICVXPK-DTQAZKPQSA-N
XLogP2.85
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate (CID 67232663) is tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate is [H]/N=C1\CCCCN1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate?
The InChIKey is PLVKKCFDICVXPK-DTQAZKPQSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-15(2,3)20-14(19)17-10-7-12(8-11-17)18-9-5-4-6-13(18)16/h12,16H,4-11H2,1-3H3/b16-13+.
What are the key properties of tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate?
tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate has a molecular weight of 281.40 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-iminopiperidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67232663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).