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

C14H16FNO4 — CID 146414740

IUPAC1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone
SMILESCC(=O)N1OC[C@@H]2[C@@H](CO)OC[C@@]21c1ccccc1F
InChIInChI=1S/C14H16FNO4/c1-9(18)16-14(10-4-2-3-5-12(10)15)8-19-13(6-17)11(14)7-20-16/h2-5,11,13,17H,6-8H2,1H3/t11-,13-,14-/m1/s1
InChIKeyIMVMZUNPYUVOLS-MRVWCRGKSA-N
MW281.28 g/mol
LogP0.82
Rot. Bonds2

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

1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone (PubChem CID 146414740) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone
PubChem CID146414740
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone
SMILESCC(=O)N1OC[C@@H]2[C@@H](CO)OC[C@@]21c1ccccc1F
InChIInChI=1S/C14H16FNO4/c1-9(18)16-14(10-4-2-3-5-12(10)15)8-19-13(6-17)11(14)7-20-16/h2-5,11,13,17H,6-8H2,1H3/t11-,13-,14-/m1/s1
InChIKeyIMVMZUNPYUVOLS-MRVWCRGKSA-N
XLogP0.82
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone?
The IUPAC name of 1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone (CID 146414740) is 1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone.
What is the SMILES notation for 1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone?
The canonical SMILES for 1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone is CC(=O)N1OC[C@@H]2[C@@H](CO)OC[C@@]21c1ccccc1F.
What is the InChIKey of 1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone?
The InChIKey is IMVMZUNPYUVOLS-MRVWCRGKSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-9(18)16-14(10-4-2-3-5-12(10)15)8-19-13(6-17)11(14)7-20-16/h2-5,11,13,17H,6-8H2,1H3/t11-,13-,14-/m1/s1.
What are the key properties of 1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone?
1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone has a molecular weight of 281.28 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone is sourced from PubChem (CID 146414740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).