tert-butyl (3aR,6E,6aR)-6-(hydroxymethylidene)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate

C12H19NO4 — CID 70332948

IUPACtert-butyl (3aR,6E,6aR)-6-(hydroxymethylidene)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C/C(=C\O)[C@H]2OCC[C@H]21
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-6-8(7-14)10-9(13)4-5-16-10/h7,9-10,14H,4-6H2,1-3H3/b8-7+/t9-,10-/m1/s1
InChIKeyCGVGKGZSAXXTNW-WENXHQBNSA-N
MW241.29 g/mol
LogP1.84
Rot. Bonds

About tert-butyl (3aR,6E,6aR)-6-(hydroxymethylidene)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate

tert-butyl (3aR,6E,6aR)-6-(hydroxymethylidene)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (PubChem CID 70332948) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl (3aR,6E,6aR)-6-(hydroxymethylidene)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6E,6aR)-6-(hydroxymethylidene)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
PubChem CID70332948
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametert-butyl (3aR,6E,6aR)-6-(hydroxymethylidene)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C/C(=C\O)[C@H]2OCC[C@H]21
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-6-8(7-14)10-9(13)4-5-16-10/h7,9-10,14H,4-6H2,1-3H3/b8-7+/t9-,10-/m1/s1
InChIKeyCGVGKGZSAXXTNW-WENXHQBNSA-N
XLogP1.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (3aR,6E,6aR)-6-(hydroxymethylidene)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aR,6E,6aR)-6-(hydroxymethylidene)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (CID 70332948) is tert-butyl (3aR,6E,6aR)-6-(hydroxymethylidene)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6E,6aR)-6-(hydroxymethylidene)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aR,6E,6aR)-6-(hydroxymethylidene)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is CC(C)(C)OC(=O)N1C/C(=C\O)[C@H]2OCC[C@H]21.
What is the InChIKey of tert-butyl (3aR,6E,6aR)-6-(hydroxymethylidene)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is CGVGKGZSAXXTNW-WENXHQBNSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(15)13-6-8(7-14)10-9(13)4-5-16-10/h7,9-10,14H,4-6H2,1-3H3/b8-7+/t9-,10-/m1/s1.
What are the key properties of tert-butyl (3aR,6E,6aR)-6-(hydroxymethylidene)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aR,6E,6aR)-6-(hydroxymethylidene)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6E,6aR)-6-(hydroxymethylidene)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 70332948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).