tert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate

C22H34N2O8 — CID 171371619

IUPACtert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2OCC(=O)C2C1.CC(C)(C)OC(=O)N1CC2OCC(=O)C2C1
InChIInChI=1S/2C11H17NO4/c2*1-11(2,3)16-10(14)12-4-7-8(13)6-15-9(7)5-12/h2*7,9H,4-6H2,1-3H3
InChIKeyADHQQUICNYXQSK-UHFFFAOYSA-N
MW454.52 g/mol
LogP1.64
Rot. Bonds

About tert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate

tert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate (PubChem CID 171371619) has the molecular formula C22H34N2O8 and a molecular weight of 454.52 g/mol. Its IUPAC name is tert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate
PubChem CID171371619
Molecular FormulaC22H34N2O8
Molecular Weight454.52 g/mol
Exact Mass454.23
IUPAC Nametert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2OCC(=O)C2C1.CC(C)(C)OC(=O)N1CC2OCC(=O)C2C1
InChIInChI=1S/2C11H17NO4/c2*1-11(2,3)16-10(14)12-4-7-8(13)6-15-9(7)5-12/h2*7,9H,4-6H2,1-3H3
InChIKeyADHQQUICNYXQSK-UHFFFAOYSA-N
XLogP1.64
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (1R,5R)-6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 86327449
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3aS,6aS)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-5-carboxylate
CID 58134953
tert-butyl (4aR,8aR)-2-oxo-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate
CID 58745484
tert-butyl (3aR,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 102263587
tert-butyl (3aS,6aS)-3-methyl-2-oxo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 50900026
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (2S)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene-4-carboxylate
CID 59587931
tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate
CID 97291563
tert-butyl (1S,5S,8S)-8-hydroxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 154703333
tert-butyl (3aR,9bR)-9-chloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate;tert-butyl (3aR,9bR)-7,9-dichloro-8-hydroxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole-2-carboxylate
CID 160780395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate (CID 171371619) is tert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1CC2OCC(=O)C2C1.CC(C)(C)OC(=O)N1CC2OCC(=O)C2C1.
What is the InChIKey of tert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate?
The InChIKey is ADHQQUICNYXQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H17NO4/c2*1-11(2,3)16-10(14)12-4-7-8(13)6-15-9(7)5-12/h2*7,9H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate?
tert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate has a molecular weight of 454.52 g/mol, XLogP of 1.64, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-3a,4,6,6a-tetrahydrofuro[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 171371619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).