tert-butyl 3-amino-6,6-dimethyl-2-(propoxymethyl)-3a,4-dihydropyrrolo[3,4-c]pyrazol-2-ium-5-carboxylate;tert-butyl 3-amino-6,6-dimethyl-1-(propoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate

C32H57N8O6+ — CID 162142436

IUPACtert-butyl 3-amino-6,6-dimethyl-2-(propoxymethyl)-3a,4-dihydropyrrolo[3,4-c]pyrazol-2-ium-5-carboxylate;tert-butyl 3-amino-6,6-dimethyl-1-(propoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCCCOC[N+]1=C(N)C2CN(C(=O)OC(C)(C)C)C(C)(C)C2=N1.CCCOCn1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/2C16H28N4O3/c1-7-8-22-10-20-12-11(13(17)18-20)9-19(16(12,5)6)14(21)23-15(2,3)4;1-7-8-22-10-20-13(17)11-9-19(14(21)23-15(2,3)4)16(5,6)12(11)18-20/h7-10H2,1-6H3,(H2,17,18);11,17H,7-10H2,1-6H3/p+1
InChIKeyKGIZDVVDTJPDEB-UHFFFAOYSA-O
MW649.86 g/mol
LogP4.59
Rot. Bonds8

About tert-butyl 3-amino-6,6-dimethyl-2-(propoxymethyl)-3a,4-dihydropyrrolo[3,4-c]pyrazol-2-ium-5-carboxylate;tert-butyl 3-amino-6,6-dimethyl-1-(propoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 3-amino-6,6-dimethyl-2-(propoxymethyl)-3a,4-dihydropyrrolo[3,4-c]pyrazol-2-ium-5-carboxylate;tert-butyl 3-amino-6,6-dimethyl-1-(propoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 162142436) has the molecular formula C32H57N8O6+ and a molecular weight of 649.86 g/mol. Its IUPAC name is tert-butyl 3-amino-6,6-dimethyl-2-(propoxymethyl)-3a,4-dihydropyrrolo[3,4-c]pyrazol-2-ium-5-carboxylate;tert-butyl 3-amino-6,6-dimethyl-1-(propoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-6,6-dimethyl-2-(propoxymethyl)-3a,4-dihydropyrrolo[3,4-c]pyrazol-2-ium-5-carboxylate;tert-butyl 3-amino-6,6-dimethyl-1-(propoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID162142436
Molecular FormulaC32H57N8O6+
Molecular Weight649.86 g/mol
Exact Mass649.44
IUPAC Nametert-butyl 3-amino-6,6-dimethyl-2-(propoxymethyl)-3a,4-dihydropyrrolo[3,4-c]pyrazol-2-ium-5-carboxylate;tert-butyl 3-amino-6,6-dimethyl-1-(propoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCCCOC[N+]1=C(N)C2CN(C(=O)OC(C)(C)C)C(C)(C)C2=N1.CCCOCn1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/2C16H28N4O3/c1-7-8-22-10-20-12-11(13(17)18-20)9-19(16(12,5)6)14(21)23-15(2,3)4;1-7-8-22-10-20-13(17)11-9-19(14(21)23-15(2,3)4)16(5,6)12(11)18-20/h7-10H2,1-6H3,(H2,17,18);11,17H,7-10H2,1-6H3/p+1
InChIKeyKGIZDVVDTJPDEB-UHFFFAOYSA-O
XLogP4.59
TPSA162.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.86
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-6,6-dimethyl-2-(propoxymethyl)-3a,4-dihydropyrrolo[3,4-c]pyrazol-2-ium-5-carboxylate;tert-butyl 3-amino-6,6-dimethyl-1-(propoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-amino-6,6-dimethyl-2-(propoxymethyl)-3a,4-dihydropyrrolo[3,4-c]pyrazol-2-ium-5-carboxylate;tert-butyl 3-amino-6,6-dimethyl-1-(propoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate (CID 162142436) is tert-butyl 3-amino-6,6-dimethyl-2-(propoxymethyl)-3a,4-dihydropyrrolo[3,4-c]pyrazol-2-ium-5-carboxylate;tert-butyl 3-amino-6,6-dimethyl-1-(propoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-6,6-dimethyl-2-(propoxymethyl)-3a,4-dihydropyrrolo[3,4-c]pyrazol-2-ium-5-carboxylate;tert-butyl 3-amino-6,6-dimethyl-1-(propoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-amino-6,6-dimethyl-2-(propoxymethyl)-3a,4-dihydropyrrolo[3,4-c]pyrazol-2-ium-5-carboxylate;tert-butyl 3-amino-6,6-dimethyl-1-(propoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate is CCCOC[N+]1=C(N)C2CN(C(=O)OC(C)(C)C)C(C)(C)C2=N1.CCCOCn1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-amino-6,6-dimethyl-2-(propoxymethyl)-3a,4-dihydropyrrolo[3,4-c]pyrazol-2-ium-5-carboxylate;tert-butyl 3-amino-6,6-dimethyl-1-(propoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is KGIZDVVDTJPDEB-UHFFFAOYSA-O. The full InChI is InChI=1S/2C16H28N4O3/c1-7-8-22-10-20-12-11(13(17)18-20)9-19(16(12,5)6)14(21)23-15(2,3)4;1-7-8-22-10-20-13(17)11-9-19(14(21)23-15(2,3)4)16(5,6)12(11)18-20/h7-10H2,1-6H3,(H2,17,18);11,17H,7-10H2,1-6H3/p+1.
What are the key properties of tert-butyl 3-amino-6,6-dimethyl-2-(propoxymethyl)-3a,4-dihydropyrrolo[3,4-c]pyrazol-2-ium-5-carboxylate;tert-butyl 3-amino-6,6-dimethyl-1-(propoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 3-amino-6,6-dimethyl-2-(propoxymethyl)-3a,4-dihydropyrrolo[3,4-c]pyrazol-2-ium-5-carboxylate;tert-butyl 3-amino-6,6-dimethyl-1-(propoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 649.86 g/mol, XLogP of 4.59, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-6,6-dimethyl-2-(propoxymethyl)-3a,4-dihydropyrrolo[3,4-c]pyrazol-2-ium-5-carboxylate;tert-butyl 3-amino-6,6-dimethyl-1-(propoxymethyl)-4H-pyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 162142436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).