2,2-difluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

C11H15F2NO3 — CID 166662529

IUPAC2,2-difluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC1=NOC2(C(=O)OCC(C)(F)F)CCCC12
InChIInChI=1S/C11H15F2NO3/c1-7-8-4-3-5-11(8,17-14-7)9(15)16-6-10(2,12)13/h8H,3-6H2,1-2H3
InChIKeyWTMTVJPVRKLYBJ-UHFFFAOYSA-N
MW247.24 g/mol
LogP2.13
Rot. Bonds3

About 2,2-difluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate

2,2-difluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (PubChem CID 166662529) has the molecular formula C11H15F2NO3 and a molecular weight of 247.24 g/mol. Its IUPAC name is 2,2-difluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
PubChem CID166662529
Molecular FormulaC11H15F2NO3
Molecular Weight247.24 g/mol
Exact Mass247.10
IUPAC Name2,2-difluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate
SMILESCC1=NOC2(C(=O)OCC(C)(F)F)CCCC12
InChIInChI=1S/C11H15F2NO3/c1-7-8-4-3-5-11(8,17-14-7)9(15)16-6-10(2,12)13/h8H,3-6H2,1-2H3
InChIKeyWTMTVJPVRKLYBJ-UHFFFAOYSA-N
XLogP2.13
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-difluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The IUPAC name of 2,2-difluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate (CID 166662529) is 2,2-difluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The canonical SMILES for 2,2-difluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is CC1=NOC2(C(=O)OCC(C)(F)F)CCCC12.
What is the InChIKey of 2,2-difluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
The InChIKey is WTMTVJPVRKLYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO3/c1-7-8-4-3-5-11(8,17-14-7)9(15)16-6-10(2,12)13/h8H,3-6H2,1-2H3.
What are the key properties of 2,2-difluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate?
2,2-difluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate has a molecular weight of 247.24 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 3-methyl-3a,4,5,6-tetrahydrocyclopenta[d][1,2]oxazole-6a-carboxylate is sourced from PubChem (CID 166662529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).