tert-butyl (3aS,6aS)-6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane

C17H35NO6 — CID 143593783

IUPACtert-butyl (3aS,6aS)-6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane
SMILESCC.CC.COC1(OC)CO[C@@H]2C(O)CN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C13H23NO6.2C2H6/c1-12(2,3)20-11(16)14-6-8(15)9-10(14)13(17-4,18-5)7-19-9;2*1-2/h8-10,15H,6-7H2,1-5H3;2*1-2H3/t8?,9-,10+;;/m1../s1
InChIKeyAQJHFUMJEXTVKF-ZHNKMADDSA-N
MW349.47 g/mol
LogP2.41
Rot. Bonds2

About tert-butyl (3aS,6aS)-6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane

tert-butyl (3aS,6aS)-6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane (PubChem CID 143593783) has the molecular formula C17H35NO6 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl (3aS,6aS)-6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl (3aS,6aS)-6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane
PubChem CID143593783
Molecular FormulaC17H35NO6
Molecular Weight349.47 g/mol
Exact Mass349.25
IUPAC Nametert-butyl (3aS,6aS)-6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane
SMILESCC.CC.COC1(OC)CO[C@@H]2C(O)CN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C13H23NO6.2C2H6/c1-12(2,3)20-11(16)14-6-8(15)9-10(14)13(17-4,18-5)7-19-9;2*1-2/h8-10,15H,6-7H2,1-5H3;2*1-2H3/t8?,9-,10+;;/m1../s1
InChIKeyAQJHFUMJEXTVKF-ZHNKMADDSA-N
XLogP2.41
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aS)-6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane?
The IUPAC name of tert-butyl (3aS,6aS)-6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane (CID 143593783) is tert-butyl (3aS,6aS)-6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane.
What is the SMILES notation for tert-butyl (3aS,6aS)-6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane?
The canonical SMILES for tert-butyl (3aS,6aS)-6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane is CC.CC.COC1(OC)CO[C@@H]2C(O)CN(C(=O)OC(C)(C)C)[C@@H]21.
What is the InChIKey of tert-butyl (3aS,6aS)-6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane?
The InChIKey is AQJHFUMJEXTVKF-ZHNKMADDSA-N. The full InChI is InChI=1S/C13H23NO6.2C2H6/c1-12(2,3)20-11(16)14-6-8(15)9-10(14)13(17-4,18-5)7-19-9;2*1-2/h8-10,15H,6-7H2,1-5H3;2*1-2H3/t8?,9-,10+;;/m1../s1.
What are the key properties of tert-butyl (3aS,6aS)-6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane?
tert-butyl (3aS,6aS)-6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane has a molecular weight of 349.47 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aS)-6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane is sourced from PubChem (CID 143593783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).