4-tert-butyl-4-isocyano-1-(oxetan-3-yl)piperidine

C13H22N2O — CID 162475473

IUPAC4-tert-butyl-4-isocyano-1-(oxetan-3-yl)piperidine
SMILES[C-]#[N+]C1(C(C)(C)C)CCN(C2COC2)CC1
InChIInChI=1S/C13H22N2O/c1-12(2,3)13(14-4)5-7-15(8-6-13)11-9-16-10-11/h11H,5-10H2,1-3H3
InChIKeyRQOWMDOZOVIKFA-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.19
Rot. Bonds1

About 4-tert-butyl-4-isocyano-1-(oxetan-3-yl)piperidine

4-tert-butyl-4-isocyano-1-(oxetan-3-yl)piperidine (PubChem CID 162475473) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-tert-butyl-4-isocyano-1-(oxetan-3-yl)piperidine.

Molecular Properties

Compound Name4-tert-butyl-4-isocyano-1-(oxetan-3-yl)piperidine
PubChem CID162475473
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name4-tert-butyl-4-isocyano-1-(oxetan-3-yl)piperidine
SMILES[C-]#[N+]C1(C(C)(C)C)CCN(C2COC2)CC1
InChIInChI=1S/C13H22N2O/c1-12(2,3)13(14-4)5-7-15(8-6-13)11-9-16-10-11/h11H,5-10H2,1-3H3
InChIKeyRQOWMDOZOVIKFA-UHFFFAOYSA-N
XLogP2.19
TPSA16.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-difluoro-1-(oxetan-3-yl)piperidine
CID 145419843
1,1-dimethyl-4-(oxetan-3-yl)piperazin-1-ium
CID 123791277
1-(oxetan-3-yl)-4-propylpiperidin-4-ol
CID 145006365
ethane;1-(oxetan-3-yl)piperidine
CID 170574433
ethane;1-methyl-4-(oxetan-3-yl)piperazine
CID 144595664
1-[7-(oxetan-3-yl)-2,7-diazaspiro[3.4]octan-2-yl]propan-1-one
CID 170412031
4-hydroxy-1-(oxetan-3-yl)piperidine-4-carboxamide
CID 153405690
ethane;4-methyl-1-(oxetan-3-yl)piperidine
CID 145049644
[3-(oxetan-3-yl)-3-azaspiro[5.5]undecan-9-yl]oxy thiohypoiodite
CID 178016238
(5R,6R)-8-(oxetan-3-yl)-1-oxa-8-azaspiro[4.5]decan-6-ol
CID 155982681
(1S,5R)-6-tert-butyl-3-oxa-6-azabicyclo[3.1.1]heptane
CID 129150641
ethane;1-(oxetan-3-yl)-4-propylpiperidine
CID 144662660

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-4-isocyano-1-(oxetan-3-yl)piperidine?
The IUPAC name of 4-tert-butyl-4-isocyano-1-(oxetan-3-yl)piperidine (CID 162475473) is 4-tert-butyl-4-isocyano-1-(oxetan-3-yl)piperidine.
What is the SMILES notation for 4-tert-butyl-4-isocyano-1-(oxetan-3-yl)piperidine?
The canonical SMILES for 4-tert-butyl-4-isocyano-1-(oxetan-3-yl)piperidine is [C-]#[N+]C1(C(C)(C)C)CCN(C2COC2)CC1.
What is the InChIKey of 4-tert-butyl-4-isocyano-1-(oxetan-3-yl)piperidine?
The InChIKey is RQOWMDOZOVIKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-12(2,3)13(14-4)5-7-15(8-6-13)11-9-16-10-11/h11H,5-10H2,1-3H3.
What are the key properties of 4-tert-butyl-4-isocyano-1-(oxetan-3-yl)piperidine?
4-tert-butyl-4-isocyano-1-(oxetan-3-yl)piperidine has a molecular weight of 222.33 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-4-isocyano-1-(oxetan-3-yl)piperidine is sourced from PubChem (CID 162475473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).