2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol

C16H22FNO3 — CID 70320446

IUPAC2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol
SMILESCC(C)(O)O[C@@H]1C[C@@H]2[C@H](O1)[C@@H](F)CN2Cc1ccccc1
InChIInChI=1S/C16H22FNO3/c1-16(2,19)21-14-8-13-15(20-14)12(17)10-18(13)9-11-6-4-3-5-7-11/h3-7,12-15,19H,8-10H2,1-2H3/t12-,13+,14+,15+/m0/s1
InChIKeyUSEYNSCXXKYAGM-GBJTYRQASA-N
MW295.35 g/mol
LogP2.07
Rot. Bonds4

About 2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol

2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol (PubChem CID 70320446) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol
PubChem CID70320446
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol
SMILESCC(C)(O)O[C@@H]1C[C@@H]2[C@H](O1)[C@@H](F)CN2Cc1ccccc1
InChIInChI=1S/C16H22FNO3/c1-16(2,19)21-14-8-13-15(20-14)12(17)10-18(13)9-11-6-4-3-5-7-11/h3-7,12-15,19H,8-10H2,1-2H3/t12-,13+,14+,15+/m0/s1
InChIKeyUSEYNSCXXKYAGM-GBJTYRQASA-N
XLogP2.07
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol?
The IUPAC name of 2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol (CID 70320446) is 2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol.
What is the SMILES notation for 2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol?
The canonical SMILES for 2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol is CC(C)(O)O[C@@H]1C[C@@H]2[C@H](O1)[C@@H](F)CN2Cc1ccccc1.
What is the InChIKey of 2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol?
The InChIKey is USEYNSCXXKYAGM-GBJTYRQASA-N. The full InChI is InChI=1S/C16H22FNO3/c1-16(2,19)21-14-8-13-15(20-14)12(17)10-18(13)9-11-6-4-3-5-7-11/h3-7,12-15,19H,8-10H2,1-2H3/t12-,13+,14+,15+/m0/s1.
What are the key properties of 2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol?
2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol has a molecular weight of 295.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3aR,6S,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-2-yl]oxy]propan-2-ol is sourced from PubChem (CID 70320446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).