methyl 1-[(3S,3aR,6S,6aR)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate

C15H18N4O5 — CID 11911799

IUPACmethyl 1-[(3S,3aR,6S,6aR)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCc2ccco2)nn1
InChIInChI=1S/C15H18N4O5/c1-21-15(20)10-6-19(18-17-10)12-8-24-13-11(7-23-14(12)13)16-5-9-3-2-4-22-9/h2-4,6,11-14,16H,5,7-8H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyQDDRYVRJPLCYKV-IGQOVBAYSA-N
MW334.33 g/mol
LogP0.15
Rot. Bonds5

About methyl 1-[(3S,3aR,6S,6aR)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate

methyl 1-[(3S,3aR,6S,6aR)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate (PubChem CID 11911799) has the molecular formula C15H18N4O5 and a molecular weight of 334.33 g/mol. Its IUPAC name is methyl 1-[(3S,3aR,6S,6aR)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S,3aR,6S,6aR)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
PubChem CID11911799
Molecular FormulaC15H18N4O5
Molecular Weight334.33 g/mol
Exact Mass334.13
IUPAC Namemethyl 1-[(3S,3aR,6S,6aR)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCc2ccco2)nn1
InChIInChI=1S/C15H18N4O5/c1-21-15(20)10-6-19(18-17-10)12-8-24-13-11(7-23-14(12)13)16-5-9-3-2-4-22-9/h2-4,6,11-14,16H,5,7-8H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyQDDRYVRJPLCYKV-IGQOVBAYSA-N
XLogP0.15
TPSA100.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[(3S,3aR,6S,6aR)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S,3aR,6S,6aR)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S,3aR,6S,6aR)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate (CID 11911799) is methyl 1-[(3S,3aR,6S,6aR)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S,3aR,6S,6aR)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S,3aR,6S,6aR)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCc2ccco2)nn1.
What is the InChIKey of methyl 1-[(3S,3aR,6S,6aR)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate?
The InChIKey is QDDRYVRJPLCYKV-IGQOVBAYSA-N. The full InChI is InChI=1S/C15H18N4O5/c1-21-15(20)10-6-19(18-17-10)12-8-24-13-11(7-23-14(12)13)16-5-9-3-2-4-22-9/h2-4,6,11-14,16H,5,7-8H2,1H3/t11-,12-,13+,14+/m0/s1.
What are the key properties of methyl 1-[(3S,3aR,6S,6aR)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate?
methyl 1-[(3S,3aR,6S,6aR)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate has a molecular weight of 334.33 g/mol, XLogP of 0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S,3aR,6S,6aR)-3-(furan-2-ylmethylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]triazole-4-carboxylate is sourced from PubChem (CID 11911799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).