1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one

C14H21F2NO3 — CID 166244732

IUPAC1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one
SMILESCC1(C)CN(C(=O)CCC2CC2(F)F)[C@@H]2COC[C@H]2O1
InChIInChI=1S/C14H21F2NO3/c1-13(2)8-17(10-6-19-7-11(10)20-13)12(18)4-3-9-5-14(9,15)16/h9-11H,3-8H2,1-2H3/t9?,10-,11-/m1/s1
InChIKeyUBUNRKCTFZTSIJ-FHZGLPGMSA-N
MW289.32 g/mol
LogP1.83
Rot. Bonds3

About 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one

1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one (PubChem CID 166244732) has the molecular formula C14H21F2NO3 and a molecular weight of 289.32 g/mol. Its IUPAC name is 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one.

Molecular Properties

Compound Name1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one
PubChem CID166244732
Molecular FormulaC14H21F2NO3
Molecular Weight289.32 g/mol
Exact Mass289.15
IUPAC Name1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one
SMILESCC1(C)CN(C(=O)CCC2CC2(F)F)[C@@H]2COC[C@H]2O1
InChIInChI=1S/C14H21F2NO3/c1-13(2)8-17(10-6-19-7-11(10)20-13)12(18)4-3-9-5-14(9,15)16/h9-11H,3-8H2,1-2H3/t9?,10-,11-/m1/s1
InChIKeyUBUNRKCTFZTSIJ-FHZGLPGMSA-N
XLogP1.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one with MolForge

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Related Compounds

1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3,3-difluorobutan-1-one
CID 166240565
cyclopropyl (4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carboxylate
CID 166272620
(Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-chlorobut-2-en-1-one
CID 166247646
(Z)-1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-cyclopropyl-2-fluoroprop-2-en-1-one
CID 166263047
1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-2-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
CID 138020370
3-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carbonyl]-6-cyclopropyl-1H-pyridin-2-one
CID 167810034
3-[(4aR,7aR)-2,2-dimethyl-3,4a,5,6,7,7a-hexahydrocyclopenta[b][1,4]oxazin-4-yl]-N-methyl-3-oxopropanamide
CID 129349283
3-(2,2-difluorocyclopropyl)-N-methylpropanamide
CID 175397167
2-[methoxy(methyl)amino]-1-(2,2,6-trimethylmorpholin-4-yl)ethanone
CID 166255971
2-hydroxy-1-(2,2,6-trimethylmorpholin-4-yl)ethanone
CID 131155747
ethane;3-fluoro-3-methyl-1-(oxetan-3-yl)azetidine
CID 163257599
methyl 2-(2,2-difluorocyclopropyl)acetate
CID 146229342

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one?
The IUPAC name of 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one (CID 166244732) is 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one.
What is the SMILES notation for 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one?
The canonical SMILES for 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one is CC1(C)CN(C(=O)CCC2CC2(F)F)[C@@H]2COC[C@H]2O1.
What is the InChIKey of 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one?
The InChIKey is UBUNRKCTFZTSIJ-FHZGLPGMSA-N. The full InChI is InChI=1S/C14H21F2NO3/c1-13(2)8-17(10-6-19-7-11(10)20-13)12(18)4-3-9-5-14(9,15)16/h9-11H,3-8H2,1-2H3/t9?,10-,11-/m1/s1.
What are the key properties of 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one?
1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one has a molecular weight of 289.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazin-4-yl]-3-(2,2-difluorocyclopropyl)propan-1-one is sourced from PubChem (CID 166244732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).