tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate

C13H20N2O3 — CID 71187040

IUPACtert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C13H20N2O3/c1-13(2,3)18-11(16)8-15-10-7-5-4-6-9(10)12(17)14-15/h4-8H2,1-3H3,(H,14,17)
InChIKeyJGXWQCFXJSGTSY-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.40
Rot. Bonds2

About tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate

tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate (PubChem CID 71187040) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate
PubChem CID71187040
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate
SMILESCC(C)(C)OC(=O)Cn1[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C13H20N2O3/c1-13(2,3)18-11(16)8-15-10-7-5-4-6-9(10)12(17)14-15/h4-8H2,1-3H3,(H,14,17)
InChIKeyJGXWQCFXJSGTSY-UHFFFAOYSA-N
XLogP1.40
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)acetate
CID 66022357
tert-butyl 2-(2-ethyl-3-oxo-2,3,4,5,6,7-hexahydro-1H-indazol-1-yl)acetate
CID 71186831
2-(3-oxo-2,3,4,5,6,7-hexahydro-1H-indazol-1-yl)acetic acid
CID 86719771
tert-butyl formate;ethane;1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one
CID 144505138
tert-butyl formate;ethane;1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one
CID 144505444
Tert-butyl 2-(2-ethyl-3-oxo-4,5,6,7-tetrahydroindazol-1-yl)acetate;ethane
CID 144505592
tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate;ethane
CID 144505809
2-(3-oxo-4,5,6,7-tetrahydro-1H-indazol-2-yl)acetic acid
CID 66023178

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate?
The IUPAC name of tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate (CID 71187040) is tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate is CC(C)(C)OC(=O)Cn1[nH]c(=O)c2c1CCCC2.
What is the InChIKey of tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate?
The InChIKey is JGXWQCFXJSGTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(2,3)18-11(16)8-15-10-7-5-4-6-9(10)12(17)14-15/h4-8H2,1-3H3,(H,14,17).
What are the key properties of tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate?
tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate has a molecular weight of 252.31 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-oxo-4,5,6,7-tetrahydro-2H-indazol-1-yl)acetate is sourced from PubChem (CID 71187040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).