tert-butyl 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate

C20H29N3O4 — CID 58252546

IUPACtert-butyl 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)Cn1ncc2c1C=CC1(CCN(C(=O)OC(C)(C)C)CC1)C2
InChIInChI=1S/C20H29N3O4/c1-5-26-17(24)14-23-16-6-7-20(12-15(16)13-21-23)8-10-22(11-9-20)18(25)27-19(2,3)4/h6-7,13H,5,8-12,14H2,1-4H3
InChIKeyWFEDIDOFUQTPLY-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate

tert-butyl 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate (PubChem CID 58252546) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate
PubChem CID58252546
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)Cn1ncc2c1C=CC1(CCN(C(=O)OC(C)(C)C)CC1)C2
InChIInChI=1S/C20H29N3O4/c1-5-26-17(24)14-23-16-6-7-20(12-15(16)13-21-23)8-10-22(11-9-20)18(25)27-19(2,3)4/h6-7,13H,5,8-12,14H2,1-4H3
InChIKeyWFEDIDOFUQTPLY-UHFFFAOYSA-N
XLogP3.03
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]acetate
CID 132468999
2-(1,2,2,6,6-Pentamethylpiperidin-4-yl)-6,7-dihydroindazole;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate
CID 169114169
tert-butyl 2-(2-ethoxy-2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 21717376
Tert-butyl 4-(2-ethoxy-2-oxoethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carboxylate
CID 21717463
tert-butyl 1-(2-ethoxy-2-oxoethyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
CID 21717604
Tert-butyl 5-(2-ethoxy-2-oxoethyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-11-carboxylate
CID 21717607
Tert-butyl 1-isopropyl-1,4-dihydrospiro[indazole-5,4'-piperidine]-1'-carboxylate
CID 57337073
tert-butyl 1-(1,3-dihydroxypropan-2-yl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate
CID 58252529
diethyl 2-[1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[4H-indazole-5,4'-piperidine]-1-yl]propanedioate
CID 58252585
tert-butyl 1-(oxetan-3-yl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate
CID 58252587
tert-butyl 4-[4-ethyl-1-(oxan-2-yl)pyrazol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58486612
Tert-butyl 4-[1-(2-ethoxy-2-oxoethyl)-3-phenylpyrazol-4-yl]piperazine-1-carboxylate
CID 59511239

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate (CID 58252546) is tert-butyl 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate is CCOC(=O)Cn1ncc2c1C=CC1(CCN(C(=O)OC(C)(C)C)CC1)C2.
What is the InChIKey of tert-butyl 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate?
The InChIKey is WFEDIDOFUQTPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-5-26-17(24)14-23-16-6-7-20(12-15(16)13-21-23)8-10-22(11-9-20)18(25)27-19(2,3)4/h6-7,13H,5,8-12,14H2,1-4H3.
What are the key properties of tert-butyl 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate?
tert-butyl 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 58252546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).