tert-butyl 6-aminospiro[2H-indole-3,4'-oxane]-1-carboxylate

C17H24N2O3 — CID 156632833

IUPACtert-butyl 6-aminospiro[2H-indole-3,4'-oxane]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCOCC2)c2ccc(N)cc21
InChIInChI=1S/C17H24N2O3/c1-16(2,3)22-15(20)19-11-17(6-8-21-9-7-17)13-5-4-12(18)10-14(13)19/h4-5,10H,6-9,11,18H2,1-3H3
InChIKeyDFOYXVAGADRBBJ-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.07
Rot. Bonds

About tert-butyl 6-aminospiro[2H-indole-3,4'-oxane]-1-carboxylate

tert-butyl 6-aminospiro[2H-indole-3,4'-oxane]-1-carboxylate (PubChem CID 156632833) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 6-aminospiro[2H-indole-3,4'-oxane]-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-aminospiro[2H-indole-3,4'-oxane]-1-carboxylate
PubChem CID156632833
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl 6-aminospiro[2H-indole-3,4'-oxane]-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCOCC2)c2ccc(N)cc21
InChIInChI=1S/C17H24N2O3/c1-16(2,3)22-15(20)19-11-17(6-8-21-9-7-17)13-5-4-12(18)10-14(13)19/h4-5,10H,6-9,11,18H2,1-3H3
InChIKeyDFOYXVAGADRBBJ-UHFFFAOYSA-N
XLogP3.07
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate
CID 61038495
tert-butyl 5-fluoro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 143399561
tert-butyl 3,3-dimethyl-6-nitro-2H-indole-1-carboxylate
CID 50999112
tert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine
CID 143533103
1-[(2-methylpropan-2-yl)oxycarbonyl]spiro[2H-indole-3,1'-cyclopropane]-7-carboxylic acid
CID 121383681
tert-butyl 4-(3,4-diamino-2-fluorophenyl)oxane-4-carboxylate
CID 162720267
tert-butyl 1'-(2,2-diphenylacetyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 11352146
tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261180
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 6-(5-formylfuran-2-yl)-3,3-dimethyl-2H-indole-1-carboxylate
CID 169332941
1-O'-benzyl 1-O-tert-butyl 6-[4-(hydroxymethyl)-1H-pyrrol-2-yl]spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate
CID 162372242
tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate
CID 142621501

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-aminospiro[2H-indole-3,4'-oxane]-1-carboxylate?
The IUPAC name of tert-butyl 6-aminospiro[2H-indole-3,4'-oxane]-1-carboxylate (CID 156632833) is tert-butyl 6-aminospiro[2H-indole-3,4'-oxane]-1-carboxylate.
What is the SMILES notation for tert-butyl 6-aminospiro[2H-indole-3,4'-oxane]-1-carboxylate?
The canonical SMILES for tert-butyl 6-aminospiro[2H-indole-3,4'-oxane]-1-carboxylate is CC(C)(C)OC(=O)N1CC2(CCOCC2)c2ccc(N)cc21.
What is the InChIKey of tert-butyl 6-aminospiro[2H-indole-3,4'-oxane]-1-carboxylate?
The InChIKey is DFOYXVAGADRBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-16(2,3)22-15(20)19-11-17(6-8-21-9-7-17)13-5-4-12(18)10-14(13)19/h4-5,10H,6-9,11,18H2,1-3H3.
What are the key properties of tert-butyl 6-aminospiro[2H-indole-3,4'-oxane]-1-carboxylate?
tert-butyl 6-aminospiro[2H-indole-3,4'-oxane]-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.07, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-aminospiro[2H-indole-3,4'-oxane]-1-carboxylate is sourced from PubChem (CID 156632833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).