[(3S,3aR,6R,6aR)-3-[(Z)-3-aminobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-methylpyridine-2-carboxylate

C17H20N2O6 — CID 70443066

IUPAC[(3S,3aR,6R,6aR)-3-[(Z)-3-aminobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-methylpyridine-2-carboxylate
SMILESC/C(N)=C/C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ncccc1C
InChIInChI=1S/C17H20N2O6/c1-9-4-3-5-19-14(9)17(21)25-12-8-23-15-11(7-22-16(12)15)24-13(20)6-10(2)18/h3-6,11-12,15-16H,7-8,18H2,1-2H3/b10-6-/t11-,12+,15+,16+/m0/s1
InChIKeyBPHGAVDIPZZYSP-NZTKIPIMSA-N
MW348.36 g/mol
LogP0.49
Rot. Bonds4

About [(3S,3aR,6R,6aR)-3-[(Z)-3-aminobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-methylpyridine-2-carboxylate

[(3S,3aR,6R,6aR)-3-[(Z)-3-aminobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-methylpyridine-2-carboxylate (PubChem CID 70443066) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-3-[(Z)-3-aminobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name[(3S,3aR,6R,6aR)-3-[(Z)-3-aminobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-methylpyridine-2-carboxylate
PubChem CID70443066
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name[(3S,3aR,6R,6aR)-3-[(Z)-3-aminobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-methylpyridine-2-carboxylate
SMILESC/C(N)=C/C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ncccc1C
InChIInChI=1S/C17H20N2O6/c1-9-4-3-5-19-14(9)17(21)25-12-8-23-15-11(7-22-16(12)15)24-13(20)6-10(2)18/h3-6,11-12,15-16H,7-8,18H2,1-2H3/b10-6-/t11-,12+,15+,16+/m0/s1
InChIKeyBPHGAVDIPZZYSP-NZTKIPIMSA-N
XLogP0.49
TPSA109.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,3aR,6R,6aR)-3-[(Z)-3-aminobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-methylpyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-3-[(Z)-3-aminobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-methylpyridine-2-carboxylate?
The IUPAC name of [(3S,3aR,6R,6aR)-3-[(Z)-3-aminobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-methylpyridine-2-carboxylate (CID 70443066) is [(3S,3aR,6R,6aR)-3-[(Z)-3-aminobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-methylpyridine-2-carboxylate.
What is the SMILES notation for [(3S,3aR,6R,6aR)-3-[(Z)-3-aminobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-methylpyridine-2-carboxylate?
The canonical SMILES for [(3S,3aR,6R,6aR)-3-[(Z)-3-aminobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-methylpyridine-2-carboxylate is C/C(N)=C/C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ncccc1C.
What is the InChIKey of [(3S,3aR,6R,6aR)-3-[(Z)-3-aminobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-methylpyridine-2-carboxylate?
The InChIKey is BPHGAVDIPZZYSP-NZTKIPIMSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-9-4-3-5-19-14(9)17(21)25-12-8-23-15-11(7-22-16(12)15)24-13(20)6-10(2)18/h3-6,11-12,15-16H,7-8,18H2,1-2H3/b10-6-/t11-,12+,15+,16+/m0/s1.
What are the key properties of [(3S,3aR,6R,6aR)-3-[(Z)-3-aminobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-methylpyridine-2-carboxylate?
[(3S,3aR,6R,6aR)-3-[(Z)-3-aminobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-methylpyridine-2-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,6R,6aR)-3-[(Z)-3-aminobut-2-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 3-methylpyridine-2-carboxylate is sourced from PubChem (CID 70443066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).