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

C16H22FNO4 — CID 146414601

IUPAC2-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-1-(1-hydroxyethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-4-yl]propan-2-ol
SMILESCC(O)N1OC[C@@H]2[C@@H](C(C)(C)O)OC[C@@]21c1ccccc1F
InChIInChI=1S/C16H22FNO4/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/h4-7,10,12,14,19-20H,8-9H2,1-3H3/t10?,12-,14+,16-/m1/s1
InChIKeyGBJROEWMCNHCGE-MGDJYWQKSA-N
MW311.35 g/mol
LogP1.39
Rot. Bonds3

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

2-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-1-(1-hydroxyethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-4-yl]propan-2-ol (PubChem CID 146414601) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-1-(1-hydroxyethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-1-(1-hydroxyethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-4-yl]propan-2-ol
PubChem CID146414601
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name2-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-1-(1-hydroxyethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-4-yl]propan-2-ol
SMILESCC(O)N1OC[C@@H]2[C@@H](C(C)(C)O)OC[C@@]21c1ccccc1F
InChIInChI=1S/C16H22FNO4/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/h4-7,10,12,14,19-20H,8-9H2,1-3H3/t10?,12-,14+,16-/m1/s1
InChIKeyGBJROEWMCNHCGE-MGDJYWQKSA-N
XLogP1.39
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-1-(1-hydroxyethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-4-yl]propan-2-ol?
The IUPAC name of 2-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-1-(1-hydroxyethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-4-yl]propan-2-ol (CID 146414601) is 2-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-1-(1-hydroxyethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-1-(1-hydroxyethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-1-(1-hydroxyethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-4-yl]propan-2-ol is CC(O)N1OC[C@@H]2[C@@H](C(C)(C)O)OC[C@@]21c1ccccc1F.
What is the InChIKey of 2-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-1-(1-hydroxyethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-4-yl]propan-2-ol?
The InChIKey is GBJROEWMCNHCGE-MGDJYWQKSA-N. The full InChI is InChI=1S/C16H22FNO4/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/h4-7,10,12,14,19-20H,8-9H2,1-3H3/t10?,12-,14+,16-/m1/s1.
What are the key properties of 2-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-1-(1-hydroxyethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-4-yl]propan-2-ol?
2-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-1-(1-hydroxyethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-4-yl]propan-2-ol has a molecular weight of 311.35 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-1-(1-hydroxyethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-4-yl]propan-2-ol is sourced from PubChem (CID 146414601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).