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

C18H21N3O4 — CID 151670297

IUPAC4-O-benzyl 5-O-tert-butyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1Cc2[nH]ncc2[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)21-10-14-13(9-19-20-14)15(21)16(22)24-11-12-7-5-4-6-8-12/h4-9,15H,10-11H2,1-3H3,(H,19,20)/t15-/m1/s1
InChIKeyQYKBJTJLUCWIEO-OAHLLOKOSA-N
MW343.38 g/mol
LogP2.94
Rot. Bonds3

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

4-O-benzyl 5-O-tert-butyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate (PubChem CID 151670297) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-O-benzyl 5-O-tert-butyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Name4-O-benzyl 5-O-tert-butyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate
PubChem CID151670297
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-O-benzyl 5-O-tert-butyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1Cc2[nH]ncc2[C@@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)21-10-14-13(9-19-20-14)15(21)16(22)24-11-12-7-5-4-6-8-12/h4-9,15H,10-11H2,1-3H3,(H,19,20)/t15-/m1/s1
InChIKeyQYKBJTJLUCWIEO-OAHLLOKOSA-N
XLogP2.94
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 5-O-tert-butyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate?
The IUPAC name of 4-O-benzyl 5-O-tert-butyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate (CID 151670297) is 4-O-benzyl 5-O-tert-butyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate.
What is the SMILES notation for 4-O-benzyl 5-O-tert-butyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate?
The canonical SMILES for 4-O-benzyl 5-O-tert-butyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate is CC(C)(C)OC(=O)N1Cc2[nH]ncc2[C@@H]1C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 5-O-tert-butyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate?
The InChIKey is QYKBJTJLUCWIEO-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-18(2,3)25-17(23)21-10-14-13(9-19-20-14)15(21)16(22)24-11-12-7-5-4-6-8-12/h4-9,15H,10-11H2,1-3H3,(H,19,20)/t15-/m1/s1.
What are the key properties of 4-O-benzyl 5-O-tert-butyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate?
4-O-benzyl 5-O-tert-butyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate has a molecular weight of 343.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 5-O-tert-butyl (4R)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-4,5-dicarboxylate is sourced from PubChem (CID 151670297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).