1-[4-[[(3aR,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone

C15H23F3N2O6 — CID 11485923

IUPAC1-[4-[[(3aR,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCC1(C)O[C@H]2O[C@@](CO)(CN3CCN(C(=O)C(F)(F)F)CC3)[C@H](O)[C@H]2O1
InChIInChI=1S/C15H23F3N2O6/c1-13(2)24-9-10(22)14(8-21,26-11(9)25-13)7-19-3-5-20(6-4-19)12(23)15(16,17)18/h9-11,21-22H,3-8H2,1-2H3/t9-,10-,11+,14-/m1/s1
InChIKeyIRFNUCBIVANVAW-NJBDSQKTSA-N
MW384.35 g/mol
LogP-0.71
Rot. Bonds3

About 1-[4-[[(3aR,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[(3aR,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 11485923) has the molecular formula C15H23F3N2O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is 1-[4-[[(3aR,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[[(3aR,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID11485923
Molecular FormulaC15H23F3N2O6
Molecular Weight384.35 g/mol
Exact Mass384.15
IUPAC Name1-[4-[[(3aR,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESCC1(C)O[C@H]2O[C@@](CO)(CN3CCN(C(=O)C(F)(F)F)CC3)[C@H](O)[C@H]2O1
InChIInChI=1S/C15H23F3N2O6/c1-13(2)24-9-10(22)14(8-21,26-11(9)25-13)7-19-3-5-20(6-4-19)12(23)15(16,17)18/h9-11,21-22H,3-8H2,1-2H3/t9-,10-,11+,14-/m1/s1
InChIKeyIRFNUCBIVANVAW-NJBDSQKTSA-N
XLogP-0.71
TPSA91.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[(3aR,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3aR,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[[(3aR,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone (CID 11485923) is 1-[4-[[(3aR,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[[(3aR,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[[(3aR,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone is CC1(C)O[C@H]2O[C@@](CO)(CN3CCN(C(=O)C(F)(F)F)CC3)[C@H](O)[C@H]2O1.
What is the InChIKey of 1-[4-[[(3aR,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is IRFNUCBIVANVAW-NJBDSQKTSA-N. The full InChI is InChI=1S/C15H23F3N2O6/c1-13(2)24-9-10(22)14(8-21,26-11(9)25-13)7-19-3-5-20(6-4-19)12(23)15(16,17)18/h9-11,21-22H,3-8H2,1-2H3/t9-,10-,11+,14-/m1/s1.
What are the key properties of 1-[4-[[(3aR,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[[(3aR,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 384.35 g/mol, XLogP of -0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3aR,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 11485923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).