[(3aR,4S,6S,6aS)-3-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol

C14H16FNO3 — CID 127041076

IUPAC[(3aR,4S,6S,6aS)-3-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol
SMILESOC[C@@H]1C[C@H](CO)[C@@H]2C(c3ccc(F)cc3)=NO[C@H]12
InChIInChI=1S/C14H16FNO3/c15-11-3-1-8(2-4-11)13-12-9(6-17)5-10(7-18)14(12)19-16-13/h1-4,9-10,12,14,17-18H,5-7H2/t9-,10+,12-,14-/m1/s1
InChIKeyBORVNZHSLFHUMU-IQOUGMIPSA-N
MW265.28 g/mol
LogP1.17
Rot. Bonds3

About [(3aR,4S,6S,6aS)-3-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol

[(3aR,4S,6S,6aS)-3-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol (PubChem CID 127041076) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is [(3aR,4S,6S,6aS)-3-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol.

Molecular Properties

Compound Name[(3aR,4S,6S,6aS)-3-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol
PubChem CID127041076
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name[(3aR,4S,6S,6aS)-3-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol
SMILESOC[C@@H]1C[C@H](CO)[C@@H]2C(c3ccc(F)cc3)=NO[C@H]12
InChIInChI=1S/C14H16FNO3/c15-11-3-1-8(2-4-11)13-12-9(6-17)5-10(7-18)14(12)19-16-13/h1-4,9-10,12,14,17-18H,5-7H2/t9-,10+,12-,14-/m1/s1
InChIKeyBORVNZHSLFHUMU-IQOUGMIPSA-N
XLogP1.17
TPSA62.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3aR,4S,6S,6aS)-3-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,6S,6aS)-3-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol?
The IUPAC name of [(3aR,4S,6S,6aS)-3-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol (CID 127041076) is [(3aR,4S,6S,6aS)-3-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol.
What is the SMILES notation for [(3aR,4S,6S,6aS)-3-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol?
The canonical SMILES for [(3aR,4S,6S,6aS)-3-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol is OC[C@@H]1C[C@H](CO)[C@@H]2C(c3ccc(F)cc3)=NO[C@H]12.
What is the InChIKey of [(3aR,4S,6S,6aS)-3-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol?
The InChIKey is BORVNZHSLFHUMU-IQOUGMIPSA-N. The full InChI is InChI=1S/C14H16FNO3/c15-11-3-1-8(2-4-11)13-12-9(6-17)5-10(7-18)14(12)19-16-13/h1-4,9-10,12,14,17-18H,5-7H2/t9-,10+,12-,14-/m1/s1.
What are the key properties of [(3aR,4S,6S,6aS)-3-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol?
[(3aR,4S,6S,6aS)-3-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol has a molecular weight of 265.28 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,6S,6aS)-3-(4-fluorophenyl)-6-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-4-yl]methanol is sourced from PubChem (CID 127041076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).