tert-butyl 3-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

C11H17N3O3 — CID 71306012

IUPACtert-butyl 3-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2[nH]nc(CO)c2C1
InChIInChI=1S/C11H17N3O3/c1-11(2,3)17-10(16)14-4-7-8(5-14)12-13-9(7)6-15/h15H,4-6H2,1-3H3,(H,12,13)
InChIKeyLMBYCZPIAUWHJH-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.15
Rot. Bonds1

About tert-butyl 3-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate

tert-butyl 3-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 71306012) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID71306012
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nametert-butyl 3-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2[nH]nc(CO)c2C1
InChIInChI=1S/C11H17N3O3/c1-11(2,3)17-10(16)14-4-7-8(5-14)12-13-9(7)6-15/h15H,4-6H2,1-3H3,(H,12,13)
InChIKeyLMBYCZPIAUWHJH-UHFFFAOYSA-N
XLogP1.15
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (CID 71306012) is tert-butyl 3-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2[nH]nc(CO)c2C1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is LMBYCZPIAUWHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-11(2,3)17-10(16)14-4-7-8(5-14)12-13-9(7)6-15/h15H,4-6H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl 3-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 3-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 71306012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).