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

C14H23NO5 — CID 58149467

IUPACtert-butyl (3aS,6aR)-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1OCC2(OC)OC
InChIInChI=1S/C14H23NO5/c1-9-7-15(12(16)20-13(2,3)4)11-10(9)19-8-14(11,17-5)18-6/h10-11H,1,7-8H2,2-6H3/t10-,11+/m1/s1
InChIKeyBPKHHYSXVSBOBT-MNOVXSKESA-N
MW285.34 g/mol
LogP1.55
Rot. Bonds2

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

tert-butyl (3aS,6aR)-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate (PubChem CID 58149467) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
PubChem CID58149467
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Nametert-butyl (3aS,6aR)-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1OCC2(OC)OC
InChIInChI=1S/C14H23NO5/c1-9-7-15(12(16)20-13(2,3)4)11-10(9)19-8-14(11,17-5)18-6/h10-11H,1,7-8H2,2-6H3/t10-,11+/m1/s1
InChIKeyBPKHHYSXVSBOBT-MNOVXSKESA-N
XLogP1.55
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.55
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate (CID 58149467) is tert-butyl (3aS,6aR)-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate is C=C1CN(C(=O)OC(C)(C)C)[C@H]2[C@@H]1OCC2(OC)OC.
What is the InChIKey of tert-butyl (3aS,6aR)-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The InChIKey is BPKHHYSXVSBOBT-MNOVXSKESA-N. The full InChI is InChI=1S/C14H23NO5/c1-9-7-15(12(16)20-13(2,3)4)11-10(9)19-8-14(11,17-5)18-6/h10-11H,1,7-8H2,2-6H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl (3aS,6aR)-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aS,6aR)-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-3,3-dimethoxy-6-methylidene-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 58149467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).