[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate

C20H20N2O6 — CID 25129142

IUPAC[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate
SMILESO=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccnc1
InChIInChI=1S/C20H20N2O6/c23-19(14-7-4-8-21-10-14)27-15-11-25-18-16(12-26-17(15)18)28-20(24)22-9-13-5-2-1-3-6-13/h1-8,10,15-18H,9,11-12H2,(H,22,24)/t15-,16+,17-,18-/m1/s1
InChIKeyFYZLBYYWOFEUSZ-XMTFNYHQSA-N
MW384.39 g/mol
LogP1.70
Rot. Bonds5

About [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate

[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate (PubChem CID 25129142) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate
PubChem CID25129142
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate
SMILESO=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccnc1
InChIInChI=1S/C20H20N2O6/c23-19(14-7-4-8-21-10-14)27-15-11-25-18-16(12-26-17(15)18)28-20(24)22-9-13-5-2-1-3-6-13/h1-8,10,15-18H,9,11-12H2,(H,22,24)/t15-,16+,17-,18-/m1/s1
InChIKeyFYZLBYYWOFEUSZ-XMTFNYHQSA-N
XLogP1.70
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate with MolForge

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Related Compounds

Isosorbide-2-benzylcarbamate-5-isonicotinate
CID 25129143
1,4:3,6-Dianhydro-2-O-(5-fluoropyridine-3-carbonyl)-5-O-nitrohexitol
CID 3077689
1-(Benzylamino)propan-2-yl pyridine-3-carboxylate--hydrogen chloride (1/2)
CID 13222017
[3,4-Dibenzoyloxy-5-[3-(methylcarbamoyl)pyridin-1-ium-1-yl]tetrahydrofuran-2-yl]methyl benzoate
CID 24189071
[(3S,3aR,6R,6aR)-6-(pyridine-3-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate
CID 101249553
3'-O-benzyl-2'-deoxy-5-fluoro-5'-O-nicotinoyluridine
CID 13715035
[(2S,5S)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-phenylmethoxyoxolan-2-yl]methyl pyridine-3-carboxylate
CID 67772315
[(2S,5S)-5-[2,4-dioxo-5-(pyridine-3-carbonyl)pyrimidin-1-yl]-3-phenylmethoxyoxolan-2-yl]methyl hypofluorite
CID 67946901
[(3aS,4S,6R,6aR)-6-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl pyridine-3-carboxylate
CID 177261185
[(3S,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate
CID 101249551
[(3R,3aR,6R,6aR)-6-(pyridine-3-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate
CID 101249552
[(3R,3aR,6R,6aR)-6-(pyridine-4-carbonyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-4-carboxylate
CID 101249554

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate?
The IUPAC name of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate (CID 25129142) is [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate?
The canonical SMILES for [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate is O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1cccnc1.
What is the InChIKey of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate?
The InChIKey is FYZLBYYWOFEUSZ-XMTFNYHQSA-N. The full InChI is InChI=1S/C20H20N2O6/c23-19(14-7-4-8-21-10-14)27-15-11-25-18-16(12-26-17(15)18)28-20(24)22-9-13-5-2-1-3-6-13/h1-8,10,15-18H,9,11-12H2,(H,22,24)/t15-,16+,17-,18-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate?
[(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aR)-6-(benzylcarbamoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] pyridine-3-carboxylate is sourced from PubChem (CID 25129142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).