tert-butyl (3R,3aS,6R,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate

C14H23NO5 — CID 58256818

IUPACtert-butyl (3R,3aS,6R,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCC(=O)O[C@H]1CO[C@H]2[C@@H]1N(C(=O)OC(C)(C)C)C[C@H]2C
InChIInChI=1S/C14H23NO5/c1-8-6-15(13(17)20-14(3,4)5)11-10(19-9(2)16)7-18-12(8)11/h8,10-12H,6-7H2,1-5H3/t8-,10+,11-,12-/m1/s1
InChIKeyWTDSWSLJIFCFNE-SASUGWTJSA-N
MW285.34 g/mol
LogP1.57
Rot. Bonds1

About tert-butyl (3R,3aS,6R,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate

tert-butyl (3R,3aS,6R,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (PubChem CID 58256818) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is tert-butyl (3R,3aS,6R,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,3aS,6R,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
PubChem CID58256818
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Nametert-butyl (3R,3aS,6R,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCC(=O)O[C@H]1CO[C@H]2[C@@H]1N(C(=O)OC(C)(C)C)C[C@H]2C
InChIInChI=1S/C14H23NO5/c1-8-6-15(13(17)20-14(3,4)5)11-10(19-9(2)16)7-18-12(8)11/h8,10-12H,6-7H2,1-5H3/t8-,10+,11-,12-/m1/s1
InChIKeyWTDSWSLJIFCFNE-SASUGWTJSA-N
XLogP1.57
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,3aS,6R,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,3aS,6R,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3R,3aS,6R,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (CID 58256818) is tert-butyl (3R,3aS,6R,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3R,3aS,6R,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3R,3aS,6R,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is CC(=O)O[C@H]1CO[C@H]2[C@@H]1N(C(=O)OC(C)(C)C)C[C@H]2C.
What is the InChIKey of tert-butyl (3R,3aS,6R,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The InChIKey is WTDSWSLJIFCFNE-SASUGWTJSA-N. The full InChI is InChI=1S/C14H23NO5/c1-8-6-15(13(17)20-14(3,4)5)11-10(19-9(2)16)7-18-12(8)11/h8,10-12H,6-7H2,1-5H3/t8-,10+,11-,12-/m1/s1.
What are the key properties of tert-butyl (3R,3aS,6R,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3R,3aS,6R,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,3aS,6R,6aR)-3-acetyloxy-6-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 58256818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).