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

C12H19F2NO3 — CID 166240565

IUPAC1-[(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
SMILESCC(F)(F)CC(=O)N1CC(C)(C)O[C@@H]2COC[C@H]21
InChIInChI=1S/C12H19F2NO3/c1-11(2)7-15(10(16)4-12(3,13)14)8-5-17-6-9(8)18-11/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyFDHIDTMJQBKSAG-RKDXNWHRSA-N
MW263.28 g/mol
LogP1.44
Rot. Bonds2

About 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

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 (PubChem CID 166240565) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 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]-3,3-difluorobutan-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]-3,3-difluorobutan-1-one
PubChem CID166240565
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name1-[(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
SMILESCC(F)(F)CC(=O)N1CC(C)(C)O[C@@H]2COC[C@H]21
InChIInChI=1S/C12H19F2NO3/c1-11(2)7-15(10(16)4-12(3,13)14)8-5-17-6-9(8)18-11/h8-9H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyFDHIDTMJQBKSAG-RKDXNWHRSA-N
XLogP1.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.44
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]-3,3-difluorobutan-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-(2,2-difluorocyclopropyl)propan-1-one
CID 166244732
(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
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
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-cyclopropyl-2-fluoroprop-2-en-1-one
CID 166263047
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
2-(2,2,2-trifluoroethylamino)-1-(2,2,6-trimethylmorpholin-4-yl)ethanone
CID 78958244
2-amino-3,3,3-trifluoro-2-methyl-1-(2,2,6-trimethylmorpholin-4-yl)propan-1-one
CID 79810878
2-hydroxy-1-(2,2,6-trimethylmorpholin-4-yl)ethanone
CID 131155747
(3aR,6aS)-N-(4-amino-1,1,1-trifluorobutan-2-yl)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-1-carboxamide
CID 131960629
2,2-dimethyl-1,5-bis(2,2,6-trimethylmorpholin-4-yl)pentane-1,5-dione
CID 136512690

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]-3,3-difluorobutan-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]-3,3-difluorobutan-1-one (CID 166240565) is 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.
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]-3,3-difluorobutan-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]-3,3-difluorobutan-1-one is CC(F)(F)CC(=O)N1CC(C)(C)O[C@@H]2COC[C@H]21.
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]-3,3-difluorobutan-1-one?
The InChIKey is FDHIDTMJQBKSAG-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-11(2)7-15(10(16)4-12(3,13)14)8-5-17-6-9(8)18-11/h8-9H,4-7H2,1-3H3/t8-,9-/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]-3,3-difluorobutan-1-one?
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 has a molecular weight of 263.28 g/mol, XLogP of 1.44, 2 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]-3,3-difluorobutan-1-one is sourced from PubChem (CID 166240565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).