(3aR,5R,6S,6aR)-5-[[2-(2-fluorophenyl)ethylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

C16H22FNO4 — CID 11781899

IUPAC(3aR,5R,6S,6aR)-5-[[2-(2-fluorophenyl)ethylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](CNCCc3ccccc3F)[C@H](O)[C@H]2O1
InChIInChI=1S/C16H22FNO4/c1-16(2)21-14-13(19)12(20-15(14)22-16)9-18-8-7-10-5-3-4-6-11(10)17/h3-6,12-15,18-19H,7-9H2,1-2H3/t12-,13+,14-,15-/m1/s1
InChIKeyGDCHHUJRGQLISU-LXTVHRRPSA-N
MW311.35 g/mol
LogP1.20
Rot. Bonds5

About (3aR,5R,6S,6aR)-5-[[2-(2-fluorophenyl)ethylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol

(3aR,5R,6S,6aR)-5-[[2-(2-fluorophenyl)ethylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (PubChem CID 11781899) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is (3aR,5R,6S,6aR)-5-[[2-(2-fluorophenyl)ethylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5R,6S,6aR)-5-[[2-(2-fluorophenyl)ethylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
PubChem CID11781899
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name(3aR,5R,6S,6aR)-5-[[2-(2-fluorophenyl)ethylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
SMILESCC1(C)O[C@H]2O[C@H](CNCCc3ccccc3F)[C@H](O)[C@H]2O1
InChIInChI=1S/C16H22FNO4/c1-16(2)21-14-13(19)12(20-15(14)22-16)9-18-8-7-10-5-3-4-6-11(10)17/h3-6,12-15,18-19H,7-9H2,1-2H3/t12-,13+,14-,15-/m1/s1
InChIKeyGDCHHUJRGQLISU-LXTVHRRPSA-N
XLogP1.20
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,5R,6S,6aR)-5-[[2-(2-fluorophenyl)ethylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol with MolForge

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Related Compounds

N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(3-fluorophenyl)acetamide
CID 16657746
N-[[(3aS,5S,6R,6aS)-3a-(2-butoxyethoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 68591003
N-[[(3aS,5S,6R,6aS)-3a-(2-butoxyethoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(3,4-difluorophenyl)acetamide
CID 68591069
(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
[(4S,5R)-5-[[[(2S)-1-ethoxy-3-phenylpropan-2-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 134864569
2-[(4R,5S)-5-[(Benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 135043433
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
N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2-(2-fluorophenyl)ethanamine
CID 11729093
N-[[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 16657031
2-[(2,2-Dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methylamino]ethanol;hydrochloride
CID 24194526
(3aR,5R,6S,6aR)-5-[[benzyl(propan-2-yl)amino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 10567790
(1R)-2-(benzylamino)-1-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 102049013

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6S,6aR)-5-[[2-(2-fluorophenyl)ethylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5R,6S,6aR)-5-[[2-(2-fluorophenyl)ethylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol (CID 11781899) is (3aR,5R,6S,6aR)-5-[[2-(2-fluorophenyl)ethylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5R,6S,6aR)-5-[[2-(2-fluorophenyl)ethylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5R,6S,6aR)-5-[[2-(2-fluorophenyl)ethylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is CC1(C)O[C@H]2O[C@H](CNCCc3ccccc3F)[C@H](O)[C@H]2O1.
What is the InChIKey of (3aR,5R,6S,6aR)-5-[[2-(2-fluorophenyl)ethylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
The InChIKey is GDCHHUJRGQLISU-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H22FNO4/c1-16(2)21-14-13(19)12(20-15(14)22-16)9-18-8-7-10-5-3-4-6-11(10)17/h3-6,12-15,18-19H,7-9H2,1-2H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of (3aR,5R,6S,6aR)-5-[[2-(2-fluorophenyl)ethylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol?
(3aR,5R,6S,6aR)-5-[[2-(2-fluorophenyl)ethylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol has a molecular weight of 311.35 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6S,6aR)-5-[[2-(2-fluorophenyl)ethylamino]methyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 11781899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).