1-[(2R,3R,3aR,6aR)-3-hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2,2,2-trifluoroethanone

C9H12F3NO4 — CID 14804183

IUPAC1-[(2R,3R,3aR,6aR)-3-hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2,2,2-trifluoroethanone
SMILESCO[C@@H]1O[C@@H]2CCN(C(=O)C(F)(F)F)[C@@H]2[C@H]1O
InChIInChI=1S/C9H12F3NO4/c1-16-7-6(14)5-4(17-7)2-3-13(5)8(15)9(10,11)12/h4-7,14H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1
InChIKeyIJTMIODUAAJEMS-XZBKPIIZSA-N
MW255.19 g/mol
LogP-0.12
Rot. Bonds1

About 1-[(2R,3R,3aR,6aR)-3-hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2,2,2-trifluoroethanone

1-[(2R,3R,3aR,6aR)-3-hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 14804183) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is 1-[(2R,3R,3aR,6aR)-3-hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[(2R,3R,3aR,6aR)-3-hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2,2,2-trifluoroethanone
PubChem CID14804183
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name1-[(2R,3R,3aR,6aR)-3-hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2,2,2-trifluoroethanone
SMILESCO[C@@H]1O[C@@H]2CCN(C(=O)C(F)(F)F)[C@@H]2[C@H]1O
InChIInChI=1S/C9H12F3NO4/c1-16-7-6(14)5-4(17-7)2-3-13(5)8(15)9(10,11)12/h4-7,14H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1
InChIKeyIJTMIODUAAJEMS-XZBKPIIZSA-N
XLogP-0.12
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,3R,3aR,6aR)-3-hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,3aR,6aR)-3-hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[(2R,3R,3aR,6aR)-3-hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2,2,2-trifluoroethanone (CID 14804183) is 1-[(2R,3R,3aR,6aR)-3-hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[(2R,3R,3aR,6aR)-3-hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[(2R,3R,3aR,6aR)-3-hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2,2,2-trifluoroethanone is CO[C@@H]1O[C@@H]2CCN(C(=O)C(F)(F)F)[C@@H]2[C@H]1O.
What is the InChIKey of 1-[(2R,3R,3aR,6aR)-3-hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is IJTMIODUAAJEMS-XZBKPIIZSA-N. The full InChI is InChI=1S/C9H12F3NO4/c1-16-7-6(14)5-4(17-7)2-3-13(5)8(15)9(10,11)12/h4-7,14H,2-3H2,1H3/t4-,5+,6-,7-/m1/s1.
What are the key properties of 1-[(2R,3R,3aR,6aR)-3-hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2,2,2-trifluoroethanone?
1-[(2R,3R,3aR,6aR)-3-hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 255.19 g/mol, XLogP of -0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,3aR,6aR)-3-hydroxy-2-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 14804183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).