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

C13H20N4O3 — CID 130431165

IUPACtert-butyl 3-(acetamidomethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(=O)NCc1n[nH]c2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H20N4O3/c1-8(18)14-5-10-9-6-17(7-11(9)16-15-10)12(19)20-13(2,3)4/h5-7H2,1-4H3,(H,14,18)(H,15,16)
InChIKeyFKAUZIZUKQZJGD-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.30
Rot. Bonds2

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

tert-butyl 3-(acetamidomethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (PubChem CID 130431165) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is tert-butyl 3-(acetamidomethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(acetamidomethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
PubChem CID130431165
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Nametert-butyl 3-(acetamidomethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate
SMILESCC(=O)NCc1n[nH]c2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H20N4O3/c1-8(18)14-5-10-9-6-17(7-11(9)16-15-10)12(19)20-13(2,3)4/h5-7H2,1-4H3,(H,14,18)(H,15,16)
InChIKeyFKAUZIZUKQZJGD-UHFFFAOYSA-N
XLogP1.30
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(acetamidomethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 3-(acetamidomethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate (CID 130431165) is tert-butyl 3-(acetamidomethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(acetamidomethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(acetamidomethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is CC(=O)NCc1n[nH]c2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-(acetamidomethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
The InChIKey is FKAUZIZUKQZJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-8(18)14-5-10-9-6-17(7-11(9)16-15-10)12(19)20-13(2,3)4/h5-7H2,1-4H3,(H,14,18)(H,15,16).
What are the key properties of tert-butyl 3-(acetamidomethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate?
tert-butyl 3-(acetamidomethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(acetamidomethyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate is sourced from PubChem (CID 130431165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).