tert-butyl (3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate

C15H23NO5 — CID 45137315

IUPACtert-butyl (3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESC#C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1OCC2(OC)OC
InChIInChI=1S/C15H23NO5/c1-7-10-8-16(13(17)21-14(2,3)4)12-11(10)20-9-15(12,18-5)19-6/h1,10-12H,8-9H2,2-6H3/t10-,11-,12+/m1/s1
InChIKeyGVIRCOSZTYFLBP-UTUOFQBUSA-N
MW297.35 g/mol
LogP1.24
Rot. Bonds2

About tert-butyl (3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate

tert-butyl (3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (PubChem CID 45137315) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is tert-butyl (3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
PubChem CID45137315
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Nametert-butyl (3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESC#C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1OCC2(OC)OC
InChIInChI=1S/C15H23NO5/c1-7-10-8-16(13(17)21-14(2,3)4)12-11(10)20-9-15(12,18-5)19-6/h1,10-12H,8-9H2,2-6H3/t10-,11-,12+/m1/s1
InChIKeyGVIRCOSZTYFLBP-UTUOFQBUSA-N
XLogP1.24
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (CID 45137315) is tert-butyl (3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is C#C[C@@H]1CN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1OCC2(OC)OC.
What is the InChIKey of tert-butyl (3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is GVIRCOSZTYFLBP-UTUOFQBUSA-N. The full InChI is InChI=1S/C15H23NO5/c1-7-10-8-16(13(17)21-14(2,3)4)12-11(10)20-9-15(12,18-5)19-6/h1,10-12H,8-9H2,2-6H3/t10-,11-,12+/m1/s1.
What are the key properties of tert-butyl (3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 45137315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).