tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate

C13H23N3O3 — CID 175893648

IUPACtert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(CC(N)=NO)C2)C1
InChIInChI=1S/C13H23N3O3/c1-12(2,3)19-11(17)16-7-13(8-16)5-9(6-13)4-10(14)15-18/h9,18H,4-8H2,1-3H3,(H2,14,15)
InChIKeyIIYPYDXQIDTPGS-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.77
Rot. Bonds2

About tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 175893648) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID175893648
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Nametert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(CC(N)=NO)C2)C1
InChIInChI=1S/C13H23N3O3/c1-12(2,3)19-11(17)16-7-13(8-16)5-9(6-13)4-10(14)15-18/h9,18H,4-8H2,1-3H3,(H2,14,15)
InChIKeyIIYPYDXQIDTPGS-UHFFFAOYSA-N
XLogP1.77
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(2E)-2-amino-2-hydroxyiminoethyl]piperidine-1-carboxylate
CID 83488593
tert-butyl 3-[(2Z)-2-amino-2-hydroxyiminoethyl]pyrrolidine-1-carboxylate
CID 122237136
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
tert-butyl 6-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 158081804
tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170578230
tert-butyl 6-(2-ethoxy-2-oxoethyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 177337807
tert-butyl 6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163275541
tert-butyl 4-[(4Z)-4-amino-4-hydroxyiminobutyl]piperidine-1-carboxylate
CID 167508378
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
tert-butyl 6-(2-methylhydrazinyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 156512590
bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid
CID 164886537
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-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 175893648) is tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(CC(N)=NO)C2)C1.
What is the InChIKey of tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is IIYPYDXQIDTPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-12(2,3)19-11(17)16-7-13(8-16)5-9(6-13)4-10(14)15-18/h9,18H,4-8H2,1-3H3,(H2,14,15).
What are the key properties of tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 175893648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).