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

C15H25NO5 — CID 143961894

IUPACtert-butyl (3aS,6R,6aR)-6-ethenyl-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/C15H25NO5/c1-7-10-8-16(13(17)21-14(2,3)4)12-11(10)20-9-15(12,18-5)19-6/h7,10-12H,1,8-9H2,2-6H3/t10-,11-,12+/m1/s1
InChIKeyLEOFSVGJBWPKDF-UTUOFQBUSA-N
MW299.37 g/mol
LogP1.80
Rot. Bonds3

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

tert-butyl (3aS,6R,6aR)-6-ethenyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (PubChem CID 143961894) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl (3aS,6R,6aR)-6-ethenyl-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-ethenyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
PubChem CID143961894
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Nametert-butyl (3aS,6R,6aR)-6-ethenyl-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/C15H25NO5/c1-7-10-8-16(13(17)21-14(2,3)4)12-11(10)20-9-15(12,18-5)19-6/h7,10-12H,1,8-9H2,2-6H3/t10-,11-,12+/m1/s1
InChIKeyLEOFSVGJBWPKDF-UTUOFQBUSA-N
XLogP1.80
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.80
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3aS,6R,6aR)-6-(2,2-difluoroethenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 58149459
tert-butyl (3aS,6R,6aR)-6-(2,2-dibromoethenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 58149457
tert-butyl (3aS,6aR)-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 58149467
tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 58149468
3,3-Dimethoxy-6-methylene-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid tert-butyl ester
CID 66921219
tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 70228766
tert-butyl (6R)-3,3-dimethoxy-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 70230440
tert-butyl 6-(2,2-dibromoethenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 76659867
tert-butyl 3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 77799425
tert-butyl 6-(2-bromoprop-1-enyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 90756071
tert-butyl 6-ethenyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 90946689
3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-6-(2-methylprop-1-enyl)-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole
CID 90958820

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6R,6aR)-6-ethenyl-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-ethenyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (CID 143961894) is tert-butyl (3aS,6R,6aR)-6-ethenyl-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-ethenyl-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-ethenyl-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-ethenyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is LEOFSVGJBWPKDF-UTUOFQBUSA-N. The full InChI is InChI=1S/C15H25NO5/c1-7-10-8-16(13(17)21-14(2,3)4)12-11(10)20-9-15(12,18-5)19-6/h7,10-12H,1,8-9H2,2-6H3/t10-,11-,12+/m1/s1.
What are the key properties of tert-butyl (3aS,6R,6aR)-6-ethenyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aS,6R,6aR)-6-ethenyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 1.80, 3 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-ethenyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 143961894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).