tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-azido-2-azaspiro[3.3]heptane-2-carboxylate;methanol

C23H42N6O5 — CID 162050471

IUPACtert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-azido-2-azaspiro[3.3]heptane-2-carboxylate;methanol
SMILESCC(C)(C)OC(=O)N1CC2(CC(N)C2)C1.CC(C)(C)OC(=O)N1CC2(CC(N=[N+]=[N-])C2)C1.CO
InChIInChI=1S/C11H18N4O2.C11H20N2O2.CH4O/c1-10(2,3)17-9(16)15-6-11(7-15)4-8(5-11)13-14-12;1-10(2,3)15-9(14)13-6-11(7-13)4-8(12)5-11;1-2/h8H,4-7H2,1-3H3;8H,4-7,12H2,1-3H3;2H,1H3
InChIKeyYYMDOYRLOVSUPX-UHFFFAOYSA-N
MW482.63 g/mol
LogP3.65
Rot. Bonds1

About tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-azido-2-azaspiro[3.3]heptane-2-carboxylate;methanol

tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-azido-2-azaspiro[3.3]heptane-2-carboxylate;methanol (PubChem CID 162050471) has the molecular formula C23H42N6O5 and a molecular weight of 482.63 g/mol. Its IUPAC name is tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-azido-2-azaspiro[3.3]heptane-2-carboxylate;methanol.

Molecular Properties

Compound Nametert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-azido-2-azaspiro[3.3]heptane-2-carboxylate;methanol
PubChem CID162050471
Molecular FormulaC23H42N6O5
Molecular Weight482.63 g/mol
Exact Mass482.32
IUPAC Nametert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-azido-2-azaspiro[3.3]heptane-2-carboxylate;methanol
SMILESCC(C)(C)OC(=O)N1CC2(CC(N)C2)C1.CC(C)(C)OC(=O)N1CC2(CC(N=[N+]=[N-])C2)C1.CO
InChIInChI=1S/C11H18N4O2.C11H20N2O2.CH4O/c1-10(2,3)17-9(16)15-6-11(7-15)4-8(5-11)13-14-12;1-10(2,3)15-9(14)13-6-11(7-13)4-8(12)5-11;1-2/h8H,4-7H2,1-3H3;8H,4-7,12H2,1-3H3;2H,1H3
InChIKeyYYMDOYRLOVSUPX-UHFFFAOYSA-N
XLogP3.65
TPSA154.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-amino-6-azaspiro[3.4]octane-6-carboxylate
CID 56962195
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 175893648
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540
tert-butyl 8-amino-2-azaspiro[4.5]decane-2-carboxylate
CID 71630735
tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170578230
tert-butyl 3-azidoazepane-1-carboxylate
CID 151358717
tert-butyl 6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163275541
tert-butyl 6-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 158081804
bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid
CID 164886537
tert-butyl 6-(2-methylhydrazinyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 156512590
tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate
CID 163218590

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-azido-2-azaspiro[3.3]heptane-2-carboxylate;methanol?
The IUPAC name of tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-azido-2-azaspiro[3.3]heptane-2-carboxylate;methanol (CID 162050471) is tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-azido-2-azaspiro[3.3]heptane-2-carboxylate;methanol.
What is the SMILES notation for tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-azido-2-azaspiro[3.3]heptane-2-carboxylate;methanol?
The canonical SMILES for tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-azido-2-azaspiro[3.3]heptane-2-carboxylate;methanol is CC(C)(C)OC(=O)N1CC2(CC(N)C2)C1.CC(C)(C)OC(=O)N1CC2(CC(N=[N+]=[N-])C2)C1.CO.
What is the InChIKey of tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-azido-2-azaspiro[3.3]heptane-2-carboxylate;methanol?
The InChIKey is YYMDOYRLOVSUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2.C11H20N2O2.CH4O/c1-10(2,3)17-9(16)15-6-11(7-15)4-8(5-11)13-14-12;1-10(2,3)15-9(14)13-6-11(7-13)4-8(12)5-11;1-2/h8H,4-7H2,1-3H3;8H,4-7,12H2,1-3H3;2H,1H3.
What are the key properties of tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-azido-2-azaspiro[3.3]heptane-2-carboxylate;methanol?
tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-azido-2-azaspiro[3.3]heptane-2-carboxylate;methanol has a molecular weight of 482.63 g/mol, XLogP of 3.65, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-2-azaspiro[3.3]heptane-2-carboxylate;tert-butyl 6-azido-2-azaspiro[3.3]heptane-2-carboxylate;methanol is sourced from PubChem (CID 162050471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).