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

C13H22N2O — CID 115033603

IUPAC4-(1-isocyanato-3,3-dimethylcyclobutyl)-1-methylpiperidine
SMILESCN1CCC(C2(N=C=O)CC(C)(C)C2)CC1
InChIInChI=1S/C13H22N2O/c1-12(2)8-13(9-12,14-10-16)11-4-6-15(3)7-5-11/h11H,4-9H2,1-3H3
InChIKeyNCKOJEYMGKMCMV-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.22
Rot. Bonds2

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

4-(1-isocyanato-3,3-dimethylcyclobutyl)-1-methylpiperidine (PubChem CID 115033603) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-(1-isocyanato-3,3-dimethylcyclobutyl)-1-methylpiperidine.

Molecular Properties

Compound Name4-(1-isocyanato-3,3-dimethylcyclobutyl)-1-methylpiperidine
PubChem CID115033603
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name4-(1-isocyanato-3,3-dimethylcyclobutyl)-1-methylpiperidine
SMILESCN1CCC(C2(N=C=O)CC(C)(C)C2)CC1
InChIInChI=1S/C13H22N2O/c1-12(2)8-13(9-12,14-10-16)11-4-6-15(3)7-5-11/h11H,4-9H2,1-3H3
InChIKeyNCKOJEYMGKMCMV-UHFFFAOYSA-N
XLogP2.22
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.22
H-Bond Donors ≤ 50
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

4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine
CID 115026034
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-(1-methylpiperidin-4-yl)oxetane-3-thiol
CID 116872942
3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol
CID 115027368
4-(1-tert-butylcyclopropyl)-1-methylpiperidine
CID 118329233
1-methyl-4-(2-methyloxiran-2-yl)piperidine
CID 116864147
1-methyl-4-(1-propan-2-ylcyclopropyl)piperidine
CID 177136653
1-(1-methylpiperidin-4-yl)cyclopropane-1-carbonitrile
CID 116836897
4-[2-(1-isocyanatocyclopentyl)phenyl]-1-methylpiperidine
CID 117458036
1-(1-methylpiperidin-4-yl)cyclopropane-1,2-dicarboxylic acid
CID 116858030
1,1-diisocyanato-2,2,4-trimethylcyclohexane
CID 87494925

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanato-3,3-dimethylcyclobutyl)-1-methylpiperidine?
The IUPAC name of 4-(1-isocyanato-3,3-dimethylcyclobutyl)-1-methylpiperidine (CID 115033603) is 4-(1-isocyanato-3,3-dimethylcyclobutyl)-1-methylpiperidine.
What is the SMILES notation for 4-(1-isocyanato-3,3-dimethylcyclobutyl)-1-methylpiperidine?
The canonical SMILES for 4-(1-isocyanato-3,3-dimethylcyclobutyl)-1-methylpiperidine is CN1CCC(C2(N=C=O)CC(C)(C)C2)CC1.
What is the InChIKey of 4-(1-isocyanato-3,3-dimethylcyclobutyl)-1-methylpiperidine?
The InChIKey is NCKOJEYMGKMCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-12(2)8-13(9-12,14-10-16)11-4-6-15(3)7-5-11/h11H,4-9H2,1-3H3.
What are the key properties of 4-(1-isocyanato-3,3-dimethylcyclobutyl)-1-methylpiperidine?
4-(1-isocyanato-3,3-dimethylcyclobutyl)-1-methylpiperidine has a molecular weight of 222.33 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanato-3,3-dimethylcyclobutyl)-1-methylpiperidine is sourced from PubChem (CID 115033603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).