3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol

C11H17NO3 — CID 115027368

IUPAC3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol
SMILESCC1(O)CC(N=C=O)(C2CCCOC2)C1
InChIInChI=1S/C11H17NO3/c1-10(14)6-11(7-10,12-8-13)9-3-2-4-15-5-9/h9,14H,2-7H2,1H3
InChIKeyRCCFIZOZVCUYOP-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.03
Rot. Bonds2

About 3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol

3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol (PubChem CID 115027368) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol.

Molecular Properties

Compound Name3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol
PubChem CID115027368
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol
SMILESCC1(O)CC(N=C=O)(C2CCCOC2)C1
InChIInChI=1S/C11H17NO3/c1-10(14)6-11(7-10,12-8-13)9-3-2-4-15-5-9/h9,14H,2-7H2,1H3
InChIKeyRCCFIZOZVCUYOP-UHFFFAOYSA-N
XLogP1.03
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-hydroxy-3-methyl-1-(oxan-3-yl)cyclobutane-1-carboxylic acid
CID 115028730
4-(oxan-3-yl)piperidin-4-ol
CID 107135511
3-(oxan-3-yl)bicyclo[1.1.1]pentane-1-carboxylic acid
CID 167719186
2-methylsulfonyl-1-(oxan-3-yl)cyclopentan-1-ol
CID 107135594
3-(1-isocyanato-3,3-dimethylcyclobutyl)thiane 1,1-dioxide
CID 115048075
4-(1-isocyanato-3,3-dimethylcyclobutyl)piperidine
CID 115026034
N-methyl-1-(oxan-3-yl)cyclopropan-1-amine
CID 84650253
[2-methyl-2-(oxan-3-yl)-1,3-dioxolan-4-yl]methanol
CID 117168815
1,5-dimethyl-3-(oxan-3-yl)pyrrolidin-3-ol
CID 107135663
4-(1-isocyanato-3,3-dimethylcyclobutyl)-1-methylpiperidine
CID 115033603
2-methyl-2-(oxan-3-yl)-1,3-oxazolidine;hydrochloride
CID 117227438
2-(oxan-3-yl)-1,3-dihydroinden-2-ol
CID 107135477

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol?
The IUPAC name of 3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol (CID 115027368) is 3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol.
What is the SMILES notation for 3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol?
The canonical SMILES for 3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol is CC1(O)CC(N=C=O)(C2CCCOC2)C1.
What is the InChIKey of 3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol?
The InChIKey is RCCFIZOZVCUYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-10(14)6-11(7-10,12-8-13)9-3-2-4-15-5-9/h9,14H,2-7H2,1H3.
What are the key properties of 3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol?
3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol has a molecular weight of 211.26 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-1-methyl-3-(oxan-3-yl)cyclobutan-1-ol is sourced from PubChem (CID 115027368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).