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

C16H25F2N3O2 — CID 131686916

IUPAC3-[7-(3,3-difluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CC2(CCN(C(=O)C3CC(F)(F)C3)CC2)C1
InChIInChI=1S/C16H25F2N3O2/c1-20(2)14(23)19-12-9-15(10-12)3-5-21(6-4-15)13(22)11-7-16(17,18)8-11/h11-12H,3-10H2,1-2H3,(H,19,23)
InChIKeyLWOOXEJFCDLMAZ-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.07
Rot. Bonds2

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

3-[7-(3,3-difluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea (PubChem CID 131686916) has the molecular formula C16H25F2N3O2 and a molecular weight of 329.39 g/mol. Its IUPAC name is 3-[7-(3,3-difluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[7-(3,3-difluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea
PubChem CID131686916
Molecular FormulaC16H25F2N3O2
Molecular Weight329.39 g/mol
Exact Mass329.19
IUPAC Name3-[7-(3,3-difluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1CC2(CCN(C(=O)C3CC(F)(F)C3)CC2)C1
InChIInChI=1S/C16H25F2N3O2/c1-20(2)14(23)19-12-9-15(10-12)3-5-21(6-4-15)13(22)11-7-16(17,18)8-11/h11-12H,3-10H2,1-2H3,(H,19,23)
InChIKeyLWOOXEJFCDLMAZ-UHFFFAOYSA-N
XLogP2.07
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(3,3-difluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea?
The IUPAC name of 3-[7-(3,3-difluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea (CID 131686916) is 3-[7-(3,3-difluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[7-(3,3-difluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[7-(3,3-difluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea is CN(C)C(=O)NC1CC2(CCN(C(=O)C3CC(F)(F)C3)CC2)C1.
What is the InChIKey of 3-[7-(3,3-difluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea?
The InChIKey is LWOOXEJFCDLMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N3O2/c1-20(2)14(23)19-12-9-15(10-12)3-5-21(6-4-15)13(22)11-7-16(17,18)8-11/h11-12H,3-10H2,1-2H3,(H,19,23).
What are the key properties of 3-[7-(3,3-difluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea?
3-[7-(3,3-difluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea has a molecular weight of 329.39 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3,3-difluorocyclobutanecarbonyl)-7-azaspiro[3.5]nonan-2-yl]-1,1-dimethylurea is sourced from PubChem (CID 131686916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).