[1-(4,4-difluoro-2-methyl-1-oxa-6-azaspiro[2.4]heptane-6-carbonyl)piperidin-4-yl]cyanamide

C13H18F2N4O2 — CID 178147757

IUPAC[1-(4,4-difluoro-2-methyl-1-oxa-6-azaspiro[2.4]heptane-6-carbonyl)piperidin-4-yl]cyanamide
SMILESCC1OC12CN(C(=O)N1CCC(NC#N)CC1)CC2(F)F
InChIInChI=1S/C13H18F2N4O2/c1-9-12(21-9)6-19(7-13(12,14)15)11(20)18-4-2-10(3-5-18)17-8-16/h9-10,17H,2-7H2,1H3
InChIKeyWWGJYYQPVWJWEO-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.75
Rot. Bonds1

About [1-(4,4-difluoro-2-methyl-1-oxa-6-azaspiro[2.4]heptane-6-carbonyl)piperidin-4-yl]cyanamide

[1-(4,4-difluoro-2-methyl-1-oxa-6-azaspiro[2.4]heptane-6-carbonyl)piperidin-4-yl]cyanamide (PubChem CID 178147757) has the molecular formula C13H18F2N4O2 and a molecular weight of 300.31 g/mol. Its IUPAC name is [1-(4,4-difluoro-2-methyl-1-oxa-6-azaspiro[2.4]heptane-6-carbonyl)piperidin-4-yl]cyanamide.

Molecular Properties

Compound Name[1-(4,4-difluoro-2-methyl-1-oxa-6-azaspiro[2.4]heptane-6-carbonyl)piperidin-4-yl]cyanamide
PubChem CID178147757
Molecular FormulaC13H18F2N4O2
Molecular Weight300.31 g/mol
Exact Mass300.14
IUPAC Name[1-(4,4-difluoro-2-methyl-1-oxa-6-azaspiro[2.4]heptane-6-carbonyl)piperidin-4-yl]cyanamide
SMILESCC1OC12CN(C(=O)N1CCC(NC#N)CC1)CC2(F)F
InChIInChI=1S/C13H18F2N4O2/c1-9-12(21-9)6-19(7-13(12,14)15)11(20)18-4-2-10(3-5-18)17-8-16/h9-10,17H,2-7H2,1H3
InChIKeyWWGJYYQPVWJWEO-UHFFFAOYSA-N
XLogP0.75
TPSA71.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(4,4-difluoro-2-methyl-1-oxa-6-azaspiro[2.4]heptane-6-carbonyl)piperidin-4-yl]cyanamide?
The IUPAC name of [1-(4,4-difluoro-2-methyl-1-oxa-6-azaspiro[2.4]heptane-6-carbonyl)piperidin-4-yl]cyanamide (CID 178147757) is [1-(4,4-difluoro-2-methyl-1-oxa-6-azaspiro[2.4]heptane-6-carbonyl)piperidin-4-yl]cyanamide.
What is the SMILES notation for [1-(4,4-difluoro-2-methyl-1-oxa-6-azaspiro[2.4]heptane-6-carbonyl)piperidin-4-yl]cyanamide?
The canonical SMILES for [1-(4,4-difluoro-2-methyl-1-oxa-6-azaspiro[2.4]heptane-6-carbonyl)piperidin-4-yl]cyanamide is CC1OC12CN(C(=O)N1CCC(NC#N)CC1)CC2(F)F.
What is the InChIKey of [1-(4,4-difluoro-2-methyl-1-oxa-6-azaspiro[2.4]heptane-6-carbonyl)piperidin-4-yl]cyanamide?
The InChIKey is WWGJYYQPVWJWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O2/c1-9-12(21-9)6-19(7-13(12,14)15)11(20)18-4-2-10(3-5-18)17-8-16/h9-10,17H,2-7H2,1H3.
What are the key properties of [1-(4,4-difluoro-2-methyl-1-oxa-6-azaspiro[2.4]heptane-6-carbonyl)piperidin-4-yl]cyanamide?
[1-(4,4-difluoro-2-methyl-1-oxa-6-azaspiro[2.4]heptane-6-carbonyl)piperidin-4-yl]cyanamide has a molecular weight of 300.31 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4,4-difluoro-2-methyl-1-oxa-6-azaspiro[2.4]heptane-6-carbonyl)piperidin-4-yl]cyanamide is sourced from PubChem (CID 178147757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).