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

C14H22N2O5 — CID 45137343

IUPACtert-butyl (3aS,6S,6aR)-6-cyano-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#N)CN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C14H22N2O5/c1-13(2,3)21-12(17)16-7-9(6-15)10-11(16)14(18-4,19-5)8-20-10/h9-11H,7-8H2,1-5H3/t9-,10-,11+/m1/s1
InChIKeyQGFQKKLSTXKQPY-MXWKQRLJSA-N
MW298.34 g/mol
LogP1.13
Rot. Bonds2

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

tert-butyl (3aS,6S,6aR)-6-cyano-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (PubChem CID 45137343) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is tert-butyl (3aS,6S,6aR)-6-cyano-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6S,6aR)-6-cyano-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
PubChem CID45137343
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Nametert-butyl (3aS,6S,6aR)-6-cyano-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#N)CN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C14H22N2O5/c1-13(2,3)21-12(17)16-7-9(6-15)10-11(16)14(18-4,19-5)8-20-10/h9-11H,7-8H2,1-5H3/t9-,10-,11+/m1/s1
InChIKeyQGFQKKLSTXKQPY-MXWKQRLJSA-N
XLogP1.13
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.13
H-Bond Donors ≤ 50
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,6S,6aR)-6-cyano-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,6S,6aR)-6-cyano-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (CID 45137343) is tert-butyl (3aS,6S,6aR)-6-cyano-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,6S,6aR)-6-cyano-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,6S,6aR)-6-cyano-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#N)CN(C(=O)OC(C)(C)C)[C@@H]21.
What is the InChIKey of tert-butyl (3aS,6S,6aR)-6-cyano-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is QGFQKKLSTXKQPY-MXWKQRLJSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-13(2,3)21-12(17)16-7-9(6-15)10-11(16)14(18-4,19-5)8-20-10/h9-11H,7-8H2,1-5H3/t9-,10-,11+/m1/s1.
What are the key properties of tert-butyl (3aS,6S,6aR)-6-cyano-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aS,6S,6aR)-6-cyano-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6S,6aR)-6-cyano-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 45137343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).