tert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate

C17H24N2O4 — CID 178129381

IUPACtert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)COc1ccc(N)c(O)c12
InChIInChI=1S/C17H24N2O4/c1-16(2,3)23-15(21)19-8-6-17(7-9-19)10-22-12-5-4-11(18)14(20)13(12)17/h4-5,20H,6-10,18H2,1-3H3
InChIKeyZLVQAXPDWUHBKZ-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.64
Rot. Bonds

About tert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate

tert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate (PubChem CID 178129381) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate
PubChem CID178129381
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nametert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)COc1ccc(N)c(O)c12
InChIInChI=1S/C17H24N2O4/c1-16(2,3)23-15(21)19-8-6-17(7-9-19)10-22-12-5-4-11(18)14(20)13(12)17/h4-5,20H,6-10,18H2,1-3H3
InChIKeyZLVQAXPDWUHBKZ-UHFFFAOYSA-N
XLogP2.64
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

tert-butyl spiro[2H-furo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxylate
CID 178078018
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
6-iodo-1'-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2,4-dihydrochromene-3,4'-piperidine]-5-carboxylic acid
CID 169103798
tert-butyl 2-[(2-aminophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 45074121
tert-butyl 6-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 121207045
tert-butyl 4-(4-amino-3-sulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123713259
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 3-oxo-2-phenyl-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 59688382
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
CID 88986772
CID 88986772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate (CID 178129381) is tert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)COc1ccc(N)c(O)c12.
What is the InChIKey of tert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate?
The InChIKey is ZLVQAXPDWUHBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-16(2,3)23-15(21)19-8-6-17(7-9-19)10-22-12-5-4-11(18)14(20)13(12)17/h4-5,20H,6-10,18H2,1-3H3.
What are the key properties of tert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate?
tert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 2.64, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-hydroxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 178129381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).