tert-butyl 6-[3-(2-anilino-2-oxoethoxy)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate

C31H34N2O6 — CID 58711769

IUPACtert-butyl 6-[3-(2-anilino-2-oxoethoxy)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OCc1cc(-c3cccc(OCC(=O)Nc4ccccc4)c3)ccc1O2
InChIInChI=1S/C31H34N2O6/c1-30(2,3)39-29(35)33-16-14-31(15-17-33)37-20-24-18-23(12-13-27(24)38-31)22-8-7-11-26(19-22)36-21-28(34)32-25-9-5-4-6-10-25/h4-13,18-19H,14-17,20-21H2,1-3H3,(H,32,34)
InChIKeyXQZQQXAYVQUUMF-UHFFFAOYSA-N
MW530.62 g/mol
LogP6.01
Rot. Bonds5

About tert-butyl 6-[3-(2-anilino-2-oxoethoxy)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate

tert-butyl 6-[3-(2-anilino-2-oxoethoxy)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate (PubChem CID 58711769) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is tert-butyl 6-[3-(2-anilino-2-oxoethoxy)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-(2-anilino-2-oxoethoxy)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate
PubChem CID58711769
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Nametert-butyl 6-[3-(2-anilino-2-oxoethoxy)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OCc1cc(-c3cccc(OCC(=O)Nc4ccccc4)c3)ccc1O2
InChIInChI=1S/C31H34N2O6/c1-30(2,3)39-29(35)33-16-14-31(15-17-33)37-20-24-18-23(12-13-27(24)38-31)22-8-7-11-26(19-22)36-21-28(34)32-25-9-5-4-6-10-25/h4-13,18-19H,14-17,20-21H2,1-3H3,(H,32,34)
InChIKeyXQZQQXAYVQUUMF-UHFFFAOYSA-N
XLogP6.01
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-[3-(2-anilino-2-oxoethoxy)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

ethyl 6-quinolin-7-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate
CID 135125393
ethyl 6-(4-methylquinolin-3-yl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate
CID 135125244
N-[3-(2-anilino-2-oxoethoxy)phenyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 55900938
1-(6-thiophen-2-ylspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-yl)ethanone
CID 126472139
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
CID 162081451
tert-butyl 6-bromo-8-methoxyspiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate
CID 135125229
2-(2-methylbenzimidazol-1-yl)-N-(3-spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-ylphenyl)acetamide
CID 11503708
[3-[(2-phenoxyacetyl)amino]phenyl] acetate
CID 6472442
tert-butyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 66847563
tert-butyl 4-hydroxy-4-[(3-methoxyanilino)methyl]piperidine-1-carboxylate
CID 126847258
tert-butyl N-[4-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]phenyl]carbamate
CID 55901961
tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate
CID 66696309

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-(2-anilino-2-oxoethoxy)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-[3-(2-anilino-2-oxoethoxy)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate (CID 58711769) is tert-butyl 6-[3-(2-anilino-2-oxoethoxy)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-(2-anilino-2-oxoethoxy)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-[3-(2-anilino-2-oxoethoxy)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)OCc1cc(-c3cccc(OCC(=O)Nc4ccccc4)c3)ccc1O2.
What is the InChIKey of tert-butyl 6-[3-(2-anilino-2-oxoethoxy)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate?
The InChIKey is XQZQQXAYVQUUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-30(2,3)39-29(35)33-16-14-31(15-17-33)37-20-24-18-23(12-13-27(24)38-31)22-8-7-11-26(19-22)36-21-28(34)32-25-9-5-4-6-10-25/h4-13,18-19H,14-17,20-21H2,1-3H3,(H,32,34).
What are the key properties of tert-butyl 6-[3-(2-anilino-2-oxoethoxy)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate?
tert-butyl 6-[3-(2-anilino-2-oxoethoxy)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate has a molecular weight of 530.62 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-(2-anilino-2-oxoethoxy)phenyl]spiro[4H-1,3-benzodioxine-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 58711769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).