1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid

C16H21N3O4 — CID 66835562

IUPAC1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid
SMILESCCOC(=O)Cn1ncc2c1C=CC1(CCN(C(=O)O)CC1)C2
InChIInChI=1S/C16H21N3O4/c1-2-23-14(20)11-19-13-3-4-16(9-12(13)10-17-19)5-7-18(8-6-16)15(21)22/h3-4,10H,2,5-9,11H2,1H3,(H,21,22)
InChIKeyBQNMGLBEFGCUBT-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.78
Rot. Bonds3

About 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid

1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid (PubChem CID 66835562) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid
PubChem CID66835562
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid
SMILESCCOC(=O)Cn1ncc2c1C=CC1(CCN(C(=O)O)CC1)C2
InChIInChI=1S/C16H21N3O4/c1-2-23-14(20)11-19-13-3-4-16(9-12(13)10-17-19)5-7-18(8-6-16)15(21)22/h3-4,10H,2,5-9,11H2,1H3,(H,21,22)
InChIKeyBQNMGLBEFGCUBT-UHFFFAOYSA-N
XLogP1.78
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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 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
tert-butyl 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylate
CID 58252546
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
ethyl 2-spiro[4H-indazole-5,4'-piperidine]-1-ylacetate
CID 66835072
1-propan-2-ylspiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid
CID 66835528
1-(oxetan-3-yl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid
CID 66835556
1-(1,3-dihydroxypropan-2-yl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid
CID 89699414
diethyl 2-spiro[4H-indazole-5,4'-piperidine]-1-ylpropanedioate
CID 118198503

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid (CID 66835562) is 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid is CCOC(=O)Cn1ncc2c1C=CC1(CCN(C(=O)O)CC1)C2.
What is the InChIKey of 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid?
The InChIKey is BQNMGLBEFGCUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-2-23-14(20)11-19-13-3-4-16(9-12(13)10-17-19)5-7-18(8-6-16)15(21)22/h3-4,10H,2,5-9,11H2,1H3,(H,21,22).
What are the key properties of 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid?
1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-2-oxoethyl)spiro[4H-indazole-5,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 66835562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).