4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine

C12H20N2O — CID 115026034

IUPAC4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine
SMILESCC1(C)CC(N=C=O)(C2CCNCC2)C1
InChIInChI=1S/C12H20N2O/c1-11(2)7-12(8-11,14-9-15)10-3-5-13-6-4-10/h10,13H,3-8H2,1-2H3
InChIKeyWUEDWPKAPIZTKZ-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.88
Rot. Bonds2

About 4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine

4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine (PubChem CID 115026034) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine.

Molecular Properties

Compound Name4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine
PubChem CID115026034
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine
SMILESCC1(C)CC(N=C=O)(C2CCNCC2)C1
InChIInChI=1S/C12H20N2O/c1-11(2)7-12(8-11,14-9-15)10-3-5-13-6-4-10/h10,13H,3-8H2,1-2H3
InChIKeyWUEDWPKAPIZTKZ-UHFFFAOYSA-N
XLogP1.88
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide
CID 115048075
4-(3-fluoro-1-isocyanato-3-methylcyclobutyl)thiane 1,1-dioxide
CID 115048817
3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol
CID 115027368
4-(isocyanatomethyl)piperidine
CID 84762613
2-isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane]
CID 87279623
4-(4-methyloxan-4-yl)piperidine
CID 83906763
4-methyl-4-piperidin-4-ylimidazolidin-2-one
CID 105440690
1-isocyanato-1,3-dimethylcyclobutane
CID 115011115
1,2,6-triisocyanato-1-methylcyclohexane
CID 134249349
1-(1-isocyanato-3,3-dimethylcyclobutyl)-2-(trifluoromethyl)benzene
CID 115050167
2,5,5-trimethyl-2-piperidin-4-yl-1,3-oxazinane;hydrochloride
CID 117226234
3-hydroxy-3-piperidin-4-ylcyclobutane-1-carboxylic acid
CID 139016280

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine?
The IUPAC name of 4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine (CID 115026034) is 4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine.
What is the SMILES notation for 4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine?
The canonical SMILES for 4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine is CC1(C)CC(N=C=O)(C2CCNCC2)C1.
What is the InChIKey of 4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine?
The InChIKey is WUEDWPKAPIZTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-11(2)7-12(8-11,14-9-15)10-3-5-13-6-4-10/h10,13H,3-8H2,1-2H3.
What are the key properties of 4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine?
4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine has a molecular weight of 208.30 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine is sourced from PubChem (CID 115026034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).