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

C13H16FNO2 — CID 70311629

IUPAC(3R,6R,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-ol
SMILESO[C@H]1CO[C@H]2C1N(Cc1ccccc1)C[C@H]2F
InChIInChI=1S/C13H16FNO2/c14-10-7-15(6-9-4-2-1-3-5-9)12-11(16)8-17-13(10)12/h1-5,10-13,16H,6-8H2/t10-,11+,12?,13-/m1/s1
InChIKeySPIQCDFEVWTMLD-ZGVCCVRISA-N
MW237.27 g/mol
LogP0.97
Rot. Bonds2

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

(3R,6R,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-ol (PubChem CID 70311629) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (3R,6R,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-ol.

Molecular Properties

Compound Name(3R,6R,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-ol
PubChem CID70311629
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(3R,6R,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-ol
SMILESO[C@H]1CO[C@H]2C1N(Cc1ccccc1)C[C@H]2F
InChIInChI=1S/C13H16FNO2/c14-10-7-15(6-9-4-2-1-3-5-9)12-11(16)8-17-13(10)12/h1-5,10-13,16H,6-8H2/t10-,11+,12?,13-/m1/s1
InChIKeySPIQCDFEVWTMLD-ZGVCCVRISA-N
XLogP0.97
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-ol?
The IUPAC name of (3R,6R,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-ol (CID 70311629) is (3R,6R,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-ol.
What is the SMILES notation for (3R,6R,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-ol?
The canonical SMILES for (3R,6R,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-ol is O[C@H]1CO[C@H]2C1N(Cc1ccccc1)C[C@H]2F.
What is the InChIKey of (3R,6R,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-ol?
The InChIKey is SPIQCDFEVWTMLD-ZGVCCVRISA-N. The full InChI is InChI=1S/C13H16FNO2/c14-10-7-15(6-9-4-2-1-3-5-9)12-11(16)8-17-13(10)12/h1-5,10-13,16H,6-8H2/t10-,11+,12?,13-/m1/s1.
What are the key properties of (3R,6R,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-ol?
(3R,6R,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-ol has a molecular weight of 237.27 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,6aS)-4-benzyl-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrol-3-ol is sourced from PubChem (CID 70311629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).