tert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate

C13H20FNO5 — CID 72567282

IUPACtert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCC(=O)OC1COC2C(F)CN(C(=O)OC(C)(C)C)C12
InChIInChI=1S/C13H20FNO5/c1-7(16)19-9-6-18-11-8(14)5-15(10(9)11)12(17)20-13(2,3)4/h8-11H,5-6H2,1-4H3
InChIKeyWDDWURYQCGAFTN-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.27
Rot. Bonds1

About tert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate

tert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (PubChem CID 72567282) has the molecular formula C13H20FNO5 and a molecular weight of 289.30 g/mol. Its IUPAC name is tert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
PubChem CID72567282
Molecular FormulaC13H20FNO5
Molecular Weight289.30 g/mol
Exact Mass289.13
IUPAC Nametert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCC(=O)OC1COC2C(F)CN(C(=O)OC(C)(C)C)C12
InChIInChI=1S/C13H20FNO5/c1-7(16)19-9-6-18-11-8(14)5-15(10(9)11)12(17)20-13(2,3)4/h8-11H,5-6H2,1-4H3
InChIKeyWDDWURYQCGAFTN-UHFFFAOYSA-N
XLogP1.27
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

1H-Pyrrolizine-1,2,7-triol, 3-(fluoromethyl)hexahydro-, triacetate (ester), 1R-(1alpha,2beta,3alpha,7beta,7aalpha)-
CID 97545954
[(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
CID 134934722
tert-butyl (3R,3aR,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 58256945
tert-butyl (3R,3aR,6S,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59145548
tert-butyl (3R,3aS,6R,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59807321
tert-butyl (3R,3aR,6S,6aS)-3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59807328
tert-butyl (3R,3aR,6R,6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 59807347
6-Fluoro-3-hydroxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid tert-butyl ester
CID 67047423
tert-butyl (3R,3aR,6S)-3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 68345089
tert-butyl (6aS)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 69194069
tert-butyl (3aR,6R)-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 143391258
tert-butyl (3R,6S)-6-fluoro-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 149277809

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (CID 72567282) is tert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is CC(=O)OC1COC2C(F)CN(C(=O)OC(C)(C)C)C12.
What is the InChIKey of tert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The InChIKey is WDDWURYQCGAFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO5/c1-7(16)19-9-6-18-11-8(14)5-15(10(9)11)12(17)20-13(2,3)4/h8-11H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
tert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate has a molecular weight of 289.30 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyloxy-6-fluoro-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 72567282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).