5-O-tert-butyl 2-O-ethyl 3-(cyclobutanecarbonylamino)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate

C20H30N4O5 — CID 58015639

IUPAC5-O-tert-butyl 2-O-ethyl 3-(cyclobutanecarbonylamino)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)C1CCC1)CN(C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C20H30N4O5/c1-7-28-18(27)24-15(21-16(25)12-9-8-10-12)13-11-23(17(26)29-19(2,3)4)20(5,6)14(13)22-24/h12H,7-11H2,1-6H3,(H,21,25)
InChIKeyRJIAYJOJPHWZJJ-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.61
Rot. Bonds3

About 5-O-tert-butyl 2-O-ethyl 3-(cyclobutanecarbonylamino)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate

5-O-tert-butyl 2-O-ethyl 3-(cyclobutanecarbonylamino)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate (PubChem CID 58015639) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-ethyl 3-(cyclobutanecarbonylamino)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O-ethyl 3-(cyclobutanecarbonylamino)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
PubChem CID58015639
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name5-O-tert-butyl 2-O-ethyl 3-(cyclobutanecarbonylamino)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
SMILESCCOC(=O)n1nc2c(c1NC(=O)C1CCC1)CN(C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C20H30N4O5/c1-7-28-18(27)24-15(21-16(25)12-9-8-10-12)13-11-23(17(26)29-19(2,3)4)20(5,6)14(13)22-24/h12H,7-11H2,1-6H3,(H,21,25)
InChIKeyRJIAYJOJPHWZJJ-UHFFFAOYSA-N
XLogP3.61
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O-ethyl 3-(cyclobutanecarbonylamino)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O-ethyl 3-(cyclobutanecarbonylamino)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate (CID 58015639) is 5-O-tert-butyl 2-O-ethyl 3-(cyclobutanecarbonylamino)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O-ethyl 3-(cyclobutanecarbonylamino)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O-ethyl 3-(cyclobutanecarbonylamino)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate is CCOC(=O)n1nc2c(c1NC(=O)C1CCC1)CN(C(=O)OC(C)(C)C)C2(C)C.
What is the InChIKey of 5-O-tert-butyl 2-O-ethyl 3-(cyclobutanecarbonylamino)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
The InChIKey is RJIAYJOJPHWZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-7-28-18(27)24-15(21-16(25)12-9-8-10-12)13-11-23(17(26)29-19(2,3)4)20(5,6)14(13)22-24/h12H,7-11H2,1-6H3,(H,21,25).
What are the key properties of 5-O-tert-butyl 2-O-ethyl 3-(cyclobutanecarbonylamino)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate?
5-O-tert-butyl 2-O-ethyl 3-(cyclobutanecarbonylamino)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate has a molecular weight of 406.48 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O-ethyl 3-(cyclobutanecarbonylamino)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate is sourced from PubChem (CID 58015639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).