1-tert-butyl-3-isocyanopiperidine

C10H18N2 — CID 84765134

IUPAC1-tert-butyl-3-isocyanopiperidine
SMILES[C-]#[N+]C1CCCN(C(C)(C)C)C1
InChIInChI=1S/C10H18N2/c1-10(2,3)12-7-5-6-9(8-12)11-4/h9H,5-8H2,1-3H3
InChIKeyPDSTXSMHAUZOCP-UHFFFAOYSA-N
MW166.27 g/mol
LogP2.17
Rot. Bonds

About 1-tert-butyl-3-isocyanopiperidine

1-tert-butyl-3-isocyanopiperidine (PubChem CID 84765134) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 1-tert-butyl-3-isocyanopiperidine.

Molecular Properties

Compound Name1-tert-butyl-3-isocyanopiperidine
PubChem CID84765134
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name1-tert-butyl-3-isocyanopiperidine
SMILES[C-]#[N+]C1CCCN(C(C)(C)C)C1
InChIInChI=1S/C10H18N2/c1-10(2,3)12-7-5-6-9(8-12)11-4/h9H,5-8H2,1-3H3
InChIKeyPDSTXSMHAUZOCP-UHFFFAOYSA-N
XLogP2.17
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-tert-butyl-3-isocyanopiperidine?
The IUPAC name of 1-tert-butyl-3-isocyanopiperidine (CID 84765134) is 1-tert-butyl-3-isocyanopiperidine.
What is the SMILES notation for 1-tert-butyl-3-isocyanopiperidine?
The canonical SMILES for 1-tert-butyl-3-isocyanopiperidine is [C-]#[N+]C1CCCN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-isocyanopiperidine?
The InChIKey is PDSTXSMHAUZOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-10(2,3)12-7-5-6-9(8-12)11-4/h9H,5-8H2,1-3H3.
What are the key properties of 1-tert-butyl-3-isocyanopiperidine?
1-tert-butyl-3-isocyanopiperidine has a molecular weight of 166.27 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-isocyanopiperidine is sourced from PubChem (CID 84765134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).