1-(4,4-difluoropiperidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea

C14H23F2N3O2 — CID 166237757

IUPAC1-(4,4-difluoropiperidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
SMILESCC1(C)C(NC(=O)NC2CNCCC2(F)F)C2CCOC21
InChIInChI=1S/C14H23F2N3O2/c1-13(2)10(8-3-6-21-11(8)13)19-12(20)18-9-7-17-5-4-14(9,15)16/h8-11,17H,3-7H2,1-2H3,(H2,18,19,20)
InChIKeyYCJUEKYCLYKUHD-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.10
Rot. Bonds2

About 1-(4,4-difluoropiperidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea

1-(4,4-difluoropiperidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea (PubChem CID 166237757) has the molecular formula C14H23F2N3O2 and a molecular weight of 303.35 g/mol. Its IUPAC name is 1-(4,4-difluoropiperidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea.

Molecular Properties

Compound Name1-(4,4-difluoropiperidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
PubChem CID166237757
Molecular FormulaC14H23F2N3O2
Molecular Weight303.35 g/mol
Exact Mass303.18
IUPAC Name1-(4,4-difluoropiperidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea
SMILESCC1(C)C(NC(=O)NC2CNCCC2(F)F)C2CCOC21
InChIInChI=1S/C14H23F2N3O2/c1-13(2)10(8-3-6-21-11(8)13)19-12(20)18-9-7-17-5-4-14(9,15)16/h8-11,17H,3-7H2,1-2H3,(H2,18,19,20)
InChIKeyYCJUEKYCLYKUHD-UHFFFAOYSA-N
XLogP1.10
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoropiperidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea?
The IUPAC name of 1-(4,4-difluoropiperidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea (CID 166237757) is 1-(4,4-difluoropiperidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea.
What is the SMILES notation for 1-(4,4-difluoropiperidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea?
The canonical SMILES for 1-(4,4-difluoropiperidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea is CC1(C)C(NC(=O)NC2CNCCC2(F)F)C2CCOC21.
What is the InChIKey of 1-(4,4-difluoropiperidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea?
The InChIKey is YCJUEKYCLYKUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N3O2/c1-13(2)10(8-3-6-21-11(8)13)19-12(20)18-9-7-17-5-4-14(9,15)16/h8-11,17H,3-7H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(4,4-difluoropiperidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea?
1-(4,4-difluoropiperidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea has a molecular weight of 303.35 g/mol, XLogP of 1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoropiperidin-3-yl)-3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)urea is sourced from PubChem (CID 166237757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).