tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate

C14H25NO5 — CID 70228766

IUPACtert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESCOC1(OC)CO[C@@H]2[C@H](C)CN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C14H25NO5/c1-9-7-15(12(16)20-13(2,3)4)11-10(9)19-8-14(11,17-5)18-6/h9-11H,7-8H2,1-6H3/t9-,10-,11+/m1/s1
InChIKeyQEEHWUMLMWSLIM-MXWKQRLJSA-N
MW287.36 g/mol
LogP1.63
Rot. Bonds2

About tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate

tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate (PubChem CID 70228766) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
PubChem CID70228766
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Nametert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
SMILESCOC1(OC)CO[C@@H]2[C@H](C)CN(C(=O)OC(C)(C)C)[C@@H]21
InChIInChI=1S/C14H25NO5/c1-9-7-15(12(16)20-13(2,3)4)11-10(9)19-8-14(11,17-5)18-6/h9-11H,7-8H2,1-6H3/t9-,10-,11+/m1/s1
InChIKeyQEEHWUMLMWSLIM-MXWKQRLJSA-N
XLogP1.63
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

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,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
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,6aS)-3,3-dimethoxy-6-oxo-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 58149480
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
[3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-6-yl]methanol
CID 91516241
(2S,3S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 169449252
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 178026408
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
benzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene
CID 143593793
2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 67119719
tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate
CID 122590400

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of 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) is tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is COC1(OC)CO[C@@H]2[C@H](C)CN(C(=O)OC(C)(C)C)[C@@H]21.
What is the InChIKey of tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is QEEHWUMLMWSLIM-MXWKQRLJSA-N. The full InChI is InChI=1S/C14H25NO5/c1-9-7-15(12(16)20-13(2,3)4)11-10(9)19-8-14(11,17-5)18-6/h9-11H,7-8H2,1-6H3/t9-,10-,11+/m1/s1.
What are the key properties of tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 70228766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).