(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

C14H20FNO3 — CID 166263047

IUPAC(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
SMILESCC1(C)CN(C(=O)/C(F)=C/C2CC2)[C@@H]2COC[C@H]2O1
InChIInChI=1S/C14H20FNO3/c1-14(2)8-16(11-6-18-7-12(11)19-14)13(17)10(15)5-9-3-4-9/h5,9,11-12H,3-4,6-8H2,1-2H3/b10-5-/t11-,12-/m1/s1
InChIKeyRNMGCMWAAMQXQK-XRHVUQDBSA-N
MW269.32 g/mol
LogP1.65
Rot. Bonds2

About (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

(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 (PubChem CID 166263047) has the molecular formula C14H20FNO3 and a molecular weight of 269.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166263047
Molecular FormulaC14H20FNO3
Molecular Weight269.32 g/mol
Exact Mass269.14
IUPAC Name(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
SMILESCC1(C)CN(C(=O)/C(F)=C/C2CC2)[C@@H]2COC[C@H]2O1
InChIInChI=1S/C14H20FNO3/c1-14(2)8-16(11-6-18-7-12(11)19-14)13(17)10(15)5-9-3-4-9/h5,9,11-12H,3-4,6-8H2,1-2H3/b10-5-/t11-,12-/m1/s1
InChIKeyRNMGCMWAAMQXQK-XRHVUQDBSA-N
XLogP1.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
cyclopropyl (4aR,7aS)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine-4-carboxylate
CID 166272620
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
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
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
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]-1-(2-methylpropyl)pyridin-2-one
CID 146140061
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
(4aR,7aS)-4-(4-tert-butyl-1,3,5-triazin-2-yl)-2,2-dimethyl-4a,5,7,7a-tetrahydro-3H-furo[3,4-b][1,4]oxazine
CID 154844791
3-bromo-1-(2,2,6-trimethylmorpholin-4-yl)prop-2-yn-1-one
CID 131064900
(3-fluoro-3-methylpyrrolidin-1-yl)-(oxetan-3-yl)methanone
CID 127013160
ethane;3-fluoro-3-methyl-1-(oxetan-3-yl)azetidine
CID 163257599

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)CN(C(=O)/C(F)=C/C2CC2)[C@@H]2COC[C@H]2O1.
What is the InChIKey of (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?
The InChIKey is RNMGCMWAAMQXQK-XRHVUQDBSA-N. The full InChI is InChI=1S/C14H20FNO3/c1-14(2)8-16(11-6-18-7-12(11)19-14)13(17)10(15)5-9-3-4-9/h5,9,11-12H,3-4,6-8H2,1-2H3/b10-5-/t11-,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 269.32 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166263047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).