tert-butyl 3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane;molecular iodine;triiodide;hydroiodide

C40H76I6N5O4- — CID 158199487

IUPACtert-butyl 3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane;molecular iodine;triiodide;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCC2(CCCCC2)CC1.CN1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2.CN1CCC2(CCNCC2)CC1.I.II.I[I-]I
InChIInChI=1S/C15H28N2O2.C15H27NO2.C10H20N2.I3.I2.HI/c1-14(2,3)19-13(18)17-11-7-15(8-12-17)5-9-16(4)10-6-15;1-14(2,3)18-13(17)16-11-9-15(10-12-16)7-5-4-6-8-15;1-12-8-4-10(5-9-12)2-6-11-7-3-10;1-3-2;1-2;/h5-12H2,1-4H3;4-12H2,1-3H3;11H,2-9H2,1H3;;;1H/q;;;-1;;
InChIKeyFNTDGBDLHXDDPL-UHFFFAOYSA-N
MW1452.50 g/mol
LogP8.94
Rot. Bonds

About tert-butyl 3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane;molecular iodine;triiodide;hydroiodide

tert-butyl 3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane;molecular iodine;triiodide;hydroiodide (PubChem CID 158199487) has the molecular formula C40H76I6N5O4- and a molecular weight of 1452.50 g/mol. Its IUPAC name is tert-butyl 3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane;molecular iodine;triiodide;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane;molecular iodine;triiodide;hydroiodide
PubChem CID158199487
Molecular FormulaC40H76I6N5O4-
Molecular Weight1452.50 g/mol
Exact Mass1452.02
IUPAC Nametert-butyl 3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane;molecular iodine;triiodide;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCC2(CCCCC2)CC1.CN1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2.CN1CCC2(CCNCC2)CC1.I.II.I[I-]I
InChIInChI=1S/C15H28N2O2.C15H27NO2.C10H20N2.I3.I2.HI/c1-14(2,3)19-13(18)17-11-7-15(8-12-17)5-9-16(4)10-6-15;1-14(2,3)18-13(17)16-11-9-15(10-12-16)7-5-4-6-8-15;1-12-8-4-10(5-9-12)2-6-11-7-3-10;1-3-2;1-2;/h5-12H2,1-4H3;4-12H2,1-3H3;11H,2-9H2,1H3;;;1H/q;;;-1;;
InChIKeyFNTDGBDLHXDDPL-UHFFFAOYSA-N
XLogP8.94
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001452.50
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane;molecular iodine;triiodide;hydroiodide with MolForge

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Related Compounds

Tert-butyl 4-ethylpiperidine-1-carboxylate;tert-butyl 4-propan-2-ylpiperidine-1-carboxylate;tert-butyl 4-propylpiperidine-1-carboxylate;4-ethyl-1-methylpiperidine;4-ethylpiperidine;methane;1-methyl-4-propan-2-ylpiperidine;1-methyl-3-propylpiperidine;1-methyl-4-propylpiperidine;4-propan-2-ylpiperidine;4-propylpiperidine
CID 157711406
Tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane
CID 158113129
Tert-butyl 2-ethylpiperidine-1-carboxylate;tert-butyl 3-ethylpiperidine-1-carboxylate;tert-butyl 2-propan-2-ylpiperidine-1-carboxylate;tert-butyl 3-propan-2-ylpiperidine-1-carboxylate;tert-butyl 2-propylpiperidine-1-carboxylate;tert-butyl 3-propylpiperidine-1-carboxylate;2-ethyl-1-methylpiperidine;3-ethyl-1-methylpiperidine;2-ethylpiperidine;3-ethylpiperidine;1-methyl-2-propan-2-ylpiperidine;1-methyl-3-propan-2-ylpiperidine;1-methyl-2-propylpiperidine;2-propan-2-ylpiperidine;3-propan-2-ylpiperidine;2-propylpiperidine;3-propylpiperidine
CID 159517276

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane;molecular iodine;triiodide;hydroiodide?
The IUPAC name of tert-butyl 3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane;molecular iodine;triiodide;hydroiodide (CID 158199487) is tert-butyl 3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane;molecular iodine;triiodide;hydroiodide.
What is the SMILES notation for tert-butyl 3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane;molecular iodine;triiodide;hydroiodide?
The canonical SMILES for tert-butyl 3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane;molecular iodine;triiodide;hydroiodide is CC(C)(C)OC(=O)N1CCC2(CCCCC2)CC1.CN1CCC2(CC1)CCN(C(=O)OC(C)(C)C)CC2.CN1CCC2(CCNCC2)CC1.I.II.I[I-]I.
What is the InChIKey of tert-butyl 3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane;molecular iodine;triiodide;hydroiodide?
The InChIKey is FNTDGBDLHXDDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2.C15H27NO2.C10H20N2.I3.I2.HI/c1-14(2,3)19-13(18)17-11-7-15(8-12-17)5-9-16(4)10-6-15;1-14(2,3)18-13(17)16-11-9-15(10-12-16)7-5-4-6-8-15;1-12-8-4-10(5-9-12)2-6-11-7-3-10;1-3-2;1-2;/h5-12H2,1-4H3;4-12H2,1-3H3;11H,2-9H2,1H3;;;1H/q;;;-1;;.
What are the key properties of tert-butyl 3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane;molecular iodine;triiodide;hydroiodide?
tert-butyl 3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane;molecular iodine;triiodide;hydroiodide has a molecular weight of 1452.50 g/mol, XLogP of 8.94, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-azaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-methyl-3,9-diazaspiro[5.5]undecane-3-carboxylate;3-methyl-3,9-diazaspiro[5.5]undecane;molecular iodine;triiodide;hydroiodide is sourced from PubChem (CID 158199487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).