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

C14H18FNO4 — CID 146414739

IUPAC1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanol
SMILESCC(O)N1OC[C@@H]2[C@@H](CO)OC[C@@]21c1ccccc1F
InChIInChI=1S/C14H18FNO4/c1-9(18)16-14(10-4-2-3-5-12(10)15)8-19-13(6-17)11(14)7-20-16/h2-5,9,11,13,17-18H,6-8H2,1H3/t9?,11-,13-,14-/m1/s1
InChIKeyUUDCTZSXKBUTDQ-ZJIBQARXSA-N
MW283.30 g/mol
LogP0.61
Rot. Bonds3

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

1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanol (PubChem CID 146414739) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 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]ethanol.

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]ethanol
PubChem CID146414739
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanol
SMILESCC(O)N1OC[C@@H]2[C@@H](CO)OC[C@@]21c1ccccc1F
InChIInChI=1S/C14H18FNO4/c1-9(18)16-14(10-4-2-3-5-12(10)15)8-19-13(6-17)11(14)7-20-16/h2-5,9,11,13,17-18H,6-8H2,1H3/t9?,11-,13-,14-/m1/s1
InChIKeyUUDCTZSXKBUTDQ-ZJIBQARXSA-N
XLogP0.61
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanol 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]ethanol?
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]ethanol (CID 146414739) is 1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanol.
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]ethanol?
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]ethanol 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]ethanol?
The InChIKey is UUDCTZSXKBUTDQ-ZJIBQARXSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-9(18)16-14(10-4-2-3-5-12(10)15)8-19-13(6-17)11(14)7-20-16/h2-5,9,11,13,17-18H,6-8H2,1H3/t9?,11-,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]ethanol?
1-[(3aR,4S,6aS)-6a-(2-fluorophenyl)-4-(hydroxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanol has a molecular weight of 283.30 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]ethanol is sourced from PubChem (CID 146414739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).