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

C15H23Br2NO5 — CID 58149457

IUPACtert-butyl (3aS,6R,6aR)-6-(2,2-dibromoethenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESCOC1(OC)CO[C@@H]2[C@H](C=C(Br)Br)CN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C15H23Br2NO5/c1-14(2,3)23-13(19)18-7-9(6-10(16)17)11-12(18)15(20-4,21-5)8-22-11/h6,9,11-12H,7-8H2,1-5H3/t9-,11-,12+/m1/s1
InChIKeyKGBNTZVQPSVXFC-JLLWLGSASA-N
MW457.16 g/mol
LogP3.24
Rot. Bonds3

About 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

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 (PubChem CID 58149457) has the molecular formula C15H23Br2NO5 and a molecular weight of 457.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl (3aS,6R,6aR)-6-(2,2-dibromoethenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
PubChem CID58149457
Molecular FormulaC15H23Br2NO5
Molecular Weight457.16 g/mol
Exact Mass454.99
IUPAC Nametert-butyl (3aS,6R,6aR)-6-(2,2-dibromoethenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESCOC1(OC)CO[C@@H]2[C@H](C=C(Br)Br)CN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C15H23Br2NO5/c1-14(2,3)23-13(19)18-7-9(6-10(16)17)11-12(18)15(20-4,21-5)8-22-11/h6,9,11-12H,7-8H2,1-5H3/t9-,11-,12+/m1/s1
InChIKeyKGBNTZVQPSVXFC-JLLWLGSASA-N
XLogP3.24
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.16
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1(OC)CO[C@@H]2[C@H](C=C(Br)Br)CN(C(=O)OC(C)(C)C)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is KGBNTZVQPSVXFC-JLLWLGSASA-N. The full InChI is InChI=1S/C15H23Br2NO5/c1-14(2,3)23-13(19)18-7-9(6-10(16)17)11-12(18)15(20-4,21-5)8-22-11/h6,9,11-12H,7-8H2,1-5H3/t9-,11-,12+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 457.16 g/mol, XLogP of 3.24, 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-(2,2-dibromoethenyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 58149457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).