tert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate

C11H19N2O2+ — CID 173132204

IUPACtert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=[NH+]CC2C1
InChIInChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13/h4,8-9H,5-7H2,1-3H3/p+1
InChIKeyMVEDPGQWXYUDKI-UHFFFAOYSA-O
MW211.28 g/mol
LogP-0.37
Rot. Bonds

About tert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate

tert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate (PubChem CID 173132204) has the molecular formula C11H19N2O2+ and a molecular weight of 211.28 g/mol. Its IUPAC name is tert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate
PubChem CID173132204
Molecular FormulaC11H19N2O2+
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Nametert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=[NH+]CC2C1
InChIInChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13/h4,8-9H,5-7H2,1-3H3/p+1
InChIKeyMVEDPGQWXYUDKI-UHFFFAOYSA-O
XLogP-0.37
TPSA43.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze tert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (1R,6S)-5-amino-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 163202473
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride
CID 138376500
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate?
The IUPAC name of tert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate (CID 173132204) is tert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate.
What is the SMILES notation for tert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate?
The canonical SMILES for tert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate is CC(C)(C)OC(=O)N1CC2C=[NH+]CC2C1.
What is the InChIKey of tert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate?
The InChIKey is MVEDPGQWXYUDKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H18N2O2/c1-11(2,3)15-10(14)13-6-8-4-12-5-9(8)7-13/h4,8-9H,5-7H2,1-3H3/p+1.
What are the key properties of tert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate?
tert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate has a molecular weight of 211.28 g/mol, XLogP of -0.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate is sourced from PubChem (CID 173132204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).