[(3R,4S,6R)-4-amino-6-(butoxymethyl)-4-(2-fluorophenyl)oxan-3-yl]methanol

C17H26FNO3 — CID 67478085

IUPAC[(3R,4S,6R)-4-amino-6-(butoxymethyl)-4-(2-fluorophenyl)oxan-3-yl]methanol
SMILESCCCCOC[C@H]1C[C@@](N)(c2ccccc2F)[C@H](CO)CO1
InChIInChI=1S/C17H26FNO3/c1-2-3-8-21-12-14-9-17(19,13(10-20)11-22-14)15-6-4-5-7-16(15)18/h4-7,13-14,20H,2-3,8-12,19H2,1H3/t13-,14-,17+/m1/s1
InChIKeyNLYZUDSHWIVGPT-CPUCHLNUSA-N
MW311.40 g/mol
LogP2.19
Rot. Bonds7

About [(3R,4S,6R)-4-amino-6-(butoxymethyl)-4-(2-fluorophenyl)oxan-3-yl]methanol

[(3R,4S,6R)-4-amino-6-(butoxymethyl)-4-(2-fluorophenyl)oxan-3-yl]methanol (PubChem CID 67478085) has the molecular formula C17H26FNO3 and a molecular weight of 311.40 g/mol. Its IUPAC name is [(3R,4S,6R)-4-amino-6-(butoxymethyl)-4-(2-fluorophenyl)oxan-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4S,6R)-4-amino-6-(butoxymethyl)-4-(2-fluorophenyl)oxan-3-yl]methanol
PubChem CID67478085
Molecular FormulaC17H26FNO3
Molecular Weight311.40 g/mol
Exact Mass311.19
IUPAC Name[(3R,4S,6R)-4-amino-6-(butoxymethyl)-4-(2-fluorophenyl)oxan-3-yl]methanol
SMILESCCCCOC[C@H]1C[C@@](N)(c2ccccc2F)[C@H](CO)CO1
InChIInChI=1S/C17H26FNO3/c1-2-3-8-21-12-14-9-17(19,13(10-20)11-22-14)15-6-4-5-7-16(15)18/h4-7,13-14,20H,2-3,8-12,19H2,1H3/t13-,14-,17+/m1/s1
InChIKeyNLYZUDSHWIVGPT-CPUCHLNUSA-N
XLogP2.19
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-4-amino-6-(butoxymethyl)-4-(2-fluorophenyl)oxan-3-yl]methanol?
The IUPAC name of [(3R,4S,6R)-4-amino-6-(butoxymethyl)-4-(2-fluorophenyl)oxan-3-yl]methanol (CID 67478085) is [(3R,4S,6R)-4-amino-6-(butoxymethyl)-4-(2-fluorophenyl)oxan-3-yl]methanol.
What is the SMILES notation for [(3R,4S,6R)-4-amino-6-(butoxymethyl)-4-(2-fluorophenyl)oxan-3-yl]methanol?
The canonical SMILES for [(3R,4S,6R)-4-amino-6-(butoxymethyl)-4-(2-fluorophenyl)oxan-3-yl]methanol is CCCCOC[C@H]1C[C@@](N)(c2ccccc2F)[C@H](CO)CO1.
What is the InChIKey of [(3R,4S,6R)-4-amino-6-(butoxymethyl)-4-(2-fluorophenyl)oxan-3-yl]methanol?
The InChIKey is NLYZUDSHWIVGPT-CPUCHLNUSA-N. The full InChI is InChI=1S/C17H26FNO3/c1-2-3-8-21-12-14-9-17(19,13(10-20)11-22-14)15-6-4-5-7-16(15)18/h4-7,13-14,20H,2-3,8-12,19H2,1H3/t13-,14-,17+/m1/s1.
What are the key properties of [(3R,4S,6R)-4-amino-6-(butoxymethyl)-4-(2-fluorophenyl)oxan-3-yl]methanol?
[(3R,4S,6R)-4-amino-6-(butoxymethyl)-4-(2-fluorophenyl)oxan-3-yl]methanol has a molecular weight of 311.40 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-4-amino-6-(butoxymethyl)-4-(2-fluorophenyl)oxan-3-yl]methanol is sourced from PubChem (CID 67478085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).