1-[(3aR,6aS)-6a-(2-fluorophenyl)-4-(2-hydroxypropan-2-yl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone

C16H20FNO4 — CID 146414602

IUPAC1-[(3aR,6aS)-6a-(2-fluorophenyl)-4-(2-hydroxypropan-2-yl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone
SMILESCC(=O)N1OC[C@@H]2C(C(C)(C)O)OC[C@@]21c1ccccc1F
InChIInChI=1S/C16H20FNO4/c1-10(19)18-16(11-6-4-5-7-13(11)17)9-21-14(15(2,3)20)12(16)8-22-18/h4-7,12,14,20H,8-9H2,1-3H3/t12-,14?,16-/m1/s1
InChIKeyYWRIZGWSWJIRPZ-QXDOLYAVSA-N
MW309.34 g/mol
LogP1.60
Rot. Bonds2

About 1-[(3aR,6aS)-6a-(2-fluorophenyl)-4-(2-hydroxypropan-2-yl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone

1-[(3aR,6aS)-6a-(2-fluorophenyl)-4-(2-hydroxypropan-2-yl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone (PubChem CID 146414602) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-[(3aR,6aS)-6a-(2-fluorophenyl)-4-(2-hydroxypropan-2-yl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-6a-(2-fluorophenyl)-4-(2-hydroxypropan-2-yl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone
PubChem CID146414602
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name1-[(3aR,6aS)-6a-(2-fluorophenyl)-4-(2-hydroxypropan-2-yl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone
SMILESCC(=O)N1OC[C@@H]2C(C(C)(C)O)OC[C@@]21c1ccccc1F
InChIInChI=1S/C16H20FNO4/c1-10(19)18-16(11-6-4-5-7-13(11)17)9-21-14(15(2,3)20)12(16)8-22-18/h4-7,12,14,20H,8-9H2,1-3H3/t12-,14?,16-/m1/s1
InChIKeyYWRIZGWSWJIRPZ-QXDOLYAVSA-N
XLogP1.60
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-6a-(2-fluorophenyl)-4-(2-hydroxypropan-2-yl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone?
The IUPAC name of 1-[(3aR,6aS)-6a-(2-fluorophenyl)-4-(2-hydroxypropan-2-yl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone (CID 146414602) is 1-[(3aR,6aS)-6a-(2-fluorophenyl)-4-(2-hydroxypropan-2-yl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone.
What is the SMILES notation for 1-[(3aR,6aS)-6a-(2-fluorophenyl)-4-(2-hydroxypropan-2-yl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone?
The canonical SMILES for 1-[(3aR,6aS)-6a-(2-fluorophenyl)-4-(2-hydroxypropan-2-yl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone is CC(=O)N1OC[C@@H]2C(C(C)(C)O)OC[C@@]21c1ccccc1F.
What is the InChIKey of 1-[(3aR,6aS)-6a-(2-fluorophenyl)-4-(2-hydroxypropan-2-yl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone?
The InChIKey is YWRIZGWSWJIRPZ-QXDOLYAVSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-10(19)18-16(11-6-4-5-7-13(11)17)9-21-14(15(2,3)20)12(16)8-22-18/h4-7,12,14,20H,8-9H2,1-3H3/t12-,14?,16-/m1/s1.
What are the key properties of 1-[(3aR,6aS)-6a-(2-fluorophenyl)-4-(2-hydroxypropan-2-yl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone?
1-[(3aR,6aS)-6a-(2-fluorophenyl)-4-(2-hydroxypropan-2-yl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone has a molecular weight of 309.34 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-6a-(2-fluorophenyl)-4-(2-hydroxypropan-2-yl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone is sourced from PubChem (CID 146414602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).