5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate

C12H17N3O4 — CID 147818184

IUPAC5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1c2cn[nH]c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-11(17)15-6-8-7(5-13-14-8)9(15)10(16)18-4/h5,9H,6H2,1-4H3,(H,13,14)/t9-/m1/s1
InChIKeyHOSISVHDUSLAFZ-SECBINFHSA-N
MW267.28 g/mol
LogP1.37
Rot. Bonds1

About 5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate

5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate (PubChem CID 147818184) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate
PubChem CID147818184
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1c2cn[nH]c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-11(17)15-6-8-7(5-13-14-8)9(15)10(16)18-4/h5,9H,6H2,1-4H3,(H,13,14)/t9-/m1/s1
InChIKeyHOSISVHDUSLAFZ-SECBINFHSA-N
XLogP1.37
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylic acid
CID 141411274
tert-butyl (4S)-4-carbamoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
CID 141411258
methyl 5-[(Z)-3-cyclopropyl-2-fluorobut-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
CID 138013217
methyl 5-[(E)-2-methyl-3-(4-methylphenyl)prop-2-enoyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
CID 138050113
tert-butyl 4-hydroxy-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
CID 68927757
1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate
CID 155973176
methyl 5-(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4-carboxylate
CID 146105728
1-O-tert-butyl 2-O-methyl 3-methylidenepyrrolidine-1,2-dicarboxylate
CID 66788552
1-O-tert-butyl 2-O-methyl (2R)-4-hydroxy-2,5-dihydropyrrole-1,2-dicarboxylate
CID 167175956
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 156571981
(4S)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-4-carboxylic acid
CID 69109401

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate (CID 147818184) is 5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate is COC(=O)[C@H]1c2cn[nH]c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate?
The InChIKey is HOSISVHDUSLAFZ-SECBINFHSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(2,3)19-11(17)15-6-8-7(5-13-14-8)9(15)10(16)18-4/h5,9H,6H2,1-4H3,(H,13,14)/t9-/m1/s1.
What are the key properties of 5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate?
5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate has a molecular weight of 267.28 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 4-O-methyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 147818184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).