3-[7-(1-fluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea

C16H26FN3O2 — CID 131685947

IUPAC3-[7-(1-fluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CC2(CCN(C(=O)C3(F)CCC3)CC2)C1
InChIInChI=1S/C16H26FN3O2/c1-19(2)14(22)18-12-10-15(11-12)6-8-20(9-7-15)13(21)16(17)4-3-5-16/h12H,3-11H2,1-2H3,(H,18,22)
InChIKeyOMEHRPDBTWYDPQ-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.92
Rot. Bonds2

About 3-[7-(1-fluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea

3-[7-(1-fluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea (PubChem CID 131685947) has the molecular formula C16H26FN3O2 and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[7-(1-fluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[7-(1-fluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea
PubChem CID131685947
Molecular FormulaC16H26FN3O2
Molecular Weight311.40 g/mol
Exact Mass311.20
IUPAC Name3-[7-(1-fluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CC2(CCN(C(=O)C3(F)CCC3)CC2)C1
InChIInChI=1S/C16H26FN3O2/c1-19(2)14(22)18-12-10-15(11-12)6-8-20(9-7-15)13(21)16(17)4-3-5-16/h12H,3-11H2,1-2H3,(H,18,22)
InChIKeyOMEHRPDBTWYDPQ-UHFFFAOYSA-N
XLogP1.92
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(1-fluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea?
The IUPAC name of 3-[7-(1-fluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea (CID 131685947) is 3-[7-(1-fluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[7-(1-fluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[7-(1-fluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea is CN(C)C(=O)NC1CC2(CCN(C(=O)C3(F)CCC3)CC2)C1.
What is the InChIKey of 3-[7-(1-fluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea?
The InChIKey is OMEHRPDBTWYDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O2/c1-19(2)14(22)18-12-10-15(11-12)6-8-20(9-7-15)13(21)16(17)4-3-5-16/h12H,3-11H2,1-2H3,(H,18,22).
What are the key properties of 3-[7-(1-fluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea?
3-[7-(1-fluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea has a molecular weight of 311.40 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(1-fluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea is sourced from PubChem (CID 131685947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).