tert-butyl (3aS,6E,6aR)-3,3-dimethoxy-6-[(methylideneamino)methylidene]-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate

C15H24N2O5 — CID 163787797

IUPACtert-butyl (3aS,6E,6aR)-3,3-dimethoxy-6-[(methylideneamino)methylidene]-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESC=N/C=C1\CN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1OCC2(OC)OC
InChIInChI=1S/C15H24N2O5/c1-14(2,3)22-13(18)17-8-10(7-16-4)11-12(17)15(19-5,20-6)9-21-11/h7,11-12H,4,8-9H2,1-3,5-6H3/b10-7+/t11-,12+/m1/s1
InChIKeyMUBCREHZUYPTKA-XJUJAYADSA-N
MW312.37 g/mol
LogP1.58
Rot. Bonds3

About tert-butyl (3aS,6E,6aR)-3,3-dimethoxy-6-[(methylideneamino)methylidene]-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate

tert-butyl (3aS,6E,6aR)-3,3-dimethoxy-6-[(methylideneamino)methylidene]-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate (PubChem CID 163787797) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is tert-butyl (3aS,6E,6aR)-3,3-dimethoxy-6-[(methylideneamino)methylidene]-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6E,6aR)-3,3-dimethoxy-6-[(methylideneamino)methylidene]-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
PubChem CID163787797
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Nametert-butyl (3aS,6E,6aR)-3,3-dimethoxy-6-[(methylideneamino)methylidene]-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESC=N/C=C1\CN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1OCC2(OC)OC
InChIInChI=1S/C15H24N2O5/c1-14(2,3)22-13(18)17-8-10(7-16-4)11-12(17)15(19-5,20-6)9-21-11/h7,11-12H,4,8-9H2,1-3,5-6H3/b10-7+/t11-,12+/m1/s1
InChIKeyMUBCREHZUYPTKA-XJUJAYADSA-N
XLogP1.58
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 58149467
CID 58149467
CID 66921219
CID 66921219
CID 156035044
CID 156035044

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6E,6aR)-3,3-dimethoxy-6-[(methylideneamino)methylidene]-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,6E,6aR)-3,3-dimethoxy-6-[(methylideneamino)methylidene]-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate (CID 163787797) is tert-butyl (3aS,6E,6aR)-3,3-dimethoxy-6-[(methylideneamino)methylidene]-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6E,6aR)-3,3-dimethoxy-6-[(methylideneamino)methylidene]-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,6E,6aR)-3,3-dimethoxy-6-[(methylideneamino)methylidene]-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate is C=N/C=C1\CN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1OCC2(OC)OC.
What is the InChIKey of tert-butyl (3aS,6E,6aR)-3,3-dimethoxy-6-[(methylideneamino)methylidene]-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The InChIKey is MUBCREHZUYPTKA-XJUJAYADSA-N. The full InChI is InChI=1S/C15H24N2O5/c1-14(2,3)22-13(18)17-8-10(7-16-4)11-12(17)15(19-5,20-6)9-21-11/h7,11-12H,4,8-9H2,1-3,5-6H3/b10-7+/t11-,12+/m1/s1.
What are the key properties of tert-butyl (3aS,6E,6aR)-3,3-dimethoxy-6-[(methylideneamino)methylidene]-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aS,6E,6aR)-3,3-dimethoxy-6-[(methylideneamino)methylidene]-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6E,6aR)-3,3-dimethoxy-6-[(methylideneamino)methylidene]-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 163787797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).