1-[(3aR,4R,6R,6aR)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine

C28H46FNO4 — CID 11605398

IUPAC1-[(3aR,4R,6R,6aR)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine
SMILESCCCCCCCCCCCCO[C@@H]1O[C@H](C(C)NCc2ccc(F)cc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C28H46FNO4/c1-5-6-7-8-9-10-11-12-13-14-19-31-27-26-25(33-28(3,4)34-26)24(32-27)21(2)30-20-22-15-17-23(29)18-16-22/h15-18,21,24-27,30H,5-14,19-20H2,1-4H3/t21?,24-,25-,26-,27-/m1/s1
InChIKeyZUYDLUPHEOHDSY-ZIDDAQOPSA-N
MW479.68 g/mol
LogP6.49
Rot. Bonds16

About 1-[(3aR,4R,6R,6aR)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine

1-[(3aR,4R,6R,6aR)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine (PubChem CID 11605398) has the molecular formula C28H46FNO4 and a molecular weight of 479.68 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine
PubChem CID11605398
Molecular FormulaC28H46FNO4
Molecular Weight479.68 g/mol
Exact Mass479.34
IUPAC Name1-[(3aR,4R,6R,6aR)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine
SMILESCCCCCCCCCCCCO[C@@H]1O[C@H](C(C)NCc2ccc(F)cc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C28H46FNO4/c1-5-6-7-8-9-10-11-12-13-14-19-31-27-26-25(33-28(3,4)34-26)24(32-27)21(2)30-20-22-15-17-23(29)18-16-22/h15-18,21,24-27,30H,5-14,19-20H2,1-4H3/t21?,24-,25-,26-,27-/m1/s1
InChIKeyZUYDLUPHEOHDSY-ZIDDAQOPSA-N
XLogP6.49
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.68
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(3aR,4R,6R,6aR)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine with MolForge

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Related Compounds

(1S,2S,3S,4R,5R)-2-[(4-fluorophenyl)methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314712
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 75471494
(3S,6R)-5-butoxy-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 68397073
N-[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-2-(4-fluorophenyl)acetamide
CID 69725950
N-[(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethyl]-2-fluorobenzamide
CID 69727699
(1S)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine
CID 69729246
(2R,6R,8S,9R)-11-benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 70308382
[(2R,3R,6R,6aS)-2-acetyloxy-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-yl] acetate
CID 70310665
(3S,6R)-5-butoxy-6-[(2R,5S,6R)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 70912550
11-Benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 77817469
N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzenecarbothioamide
CID 87705497
(1S,2R,6R,8S,9R)-11-benzyl-9-fluoro-4,4-dimethyl-3,5,7-trioxa-11-azatricyclo[6.3.0.02,6]undecane
CID 143593798

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine (CID 11605398) is 1-[(3aR,4R,6R,6aR)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine is CCCCCCCCCCCCO[C@@H]1O[C@H](C(C)NCc2ccc(F)cc2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine?
The InChIKey is ZUYDLUPHEOHDSY-ZIDDAQOPSA-N. The full InChI is InChI=1S/C28H46FNO4/c1-5-6-7-8-9-10-11-12-13-14-19-31-27-26-25(33-28(3,4)34-26)24(32-27)21(2)30-20-22-15-17-23(29)18-16-22/h15-18,21,24-27,30H,5-14,19-20H2,1-4H3/t21?,24-,25-,26-,27-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine?
1-[(3aR,4R,6R,6aR)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine has a molecular weight of 479.68 g/mol, XLogP of 6.49, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-[(4-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 11605398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).