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

C13H21NO6 — CID 58149480

IUPACtert-butyl (3aS,6aS)-3,3-dimethoxy-6-oxo-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCOC1(OC)CO[C@@H]2C(=O)CN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C13H21NO6/c1-12(2,3)20-11(16)14-6-8(15)9-10(14)13(17-4,18-5)7-19-9/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1
InChIKeyHIVNKOAROVEDKG-ZJUUUORDSA-N
MW287.31 g/mol
LogP0.56
Rot. Bonds2

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

tert-butyl (3aS,6aS)-3,3-dimethoxy-6-oxo-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate (PubChem CID 58149480) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is tert-butyl (3aS,6aS)-3,3-dimethoxy-6-oxo-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aS)-3,3-dimethoxy-6-oxo-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
PubChem CID58149480
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Nametert-butyl (3aS,6aS)-3,3-dimethoxy-6-oxo-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCOC1(OC)CO[C@@H]2C(=O)CN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C13H21NO6/c1-12(2,3)20-11(16)14-6-8(15)9-10(14)13(17-4,18-5)7-19-9/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1
InChIKeyHIVNKOAROVEDKG-ZJUUUORDSA-N
XLogP0.56
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.56
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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Related Compounds

tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 70228766
tert-butyl 6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 76563440
tert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 158975266
tert-butyl (3aS,6S,6aR)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 172984117
2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate
CID 146598261
tert-butyl 1-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 56849682
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl 3-oxo-2-phenylpyrrolidine-1-carboxylate
CID 11414318
tert-butyl 7-oxo-2-azabicyclo[4.2.0]octane-2-carboxylate
CID 58739322
tert-butyl 2-formyl-4-oxopyrrolidine-1-carboxylate
CID 130250817
tert-butyl 2,5-dimethyl-3-oxopiperidine-1-carboxylate
CID 155819641
tert-butyl 5-phenyl-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 165341918

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aS)-3,3-dimethoxy-6-oxo-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,6aS)-3,3-dimethoxy-6-oxo-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate (CID 58149480) is tert-butyl (3aS,6aS)-3,3-dimethoxy-6-oxo-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aS)-3,3-dimethoxy-6-oxo-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aS)-3,3-dimethoxy-6-oxo-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate is COC1(OC)CO[C@@H]2C(=O)CN(C(=O)OC(C)(C)C)[C@@H]21.
What is the InChIKey of tert-butyl (3aS,6aS)-3,3-dimethoxy-6-oxo-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The InChIKey is HIVNKOAROVEDKG-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21NO6/c1-12(2,3)20-11(16)14-6-8(15)9-10(14)13(17-4,18-5)7-19-9/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (3aS,6aS)-3,3-dimethoxy-6-oxo-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aS,6aS)-3,3-dimethoxy-6-oxo-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate has a molecular weight of 287.31 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aS)-3,3-dimethoxy-6-oxo-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 58149480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).