tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate

C12H20N2O3 — CID 170578230

IUPACtert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(/C=N/O)C2)C1
InChIInChI=1S/C12H20N2O3/c1-11(2,3)17-10(15)14-7-12(8-14)4-9(5-12)6-13-16/h6,9,16H,4-5,7-8H2,1-3H3/b13-6+
InChIKeyIMRMUXUYXDJURH-AWNIVKPZSA-N
MW240.30 g/mol
LogP2.09
Rot. Bonds1

About tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170578230) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID170578230
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(/C=N/O)C2)C1
InChIInChI=1S/C12H20N2O3/c1-11(2,3)17-10(15)14-7-12(8-14)4-9(5-12)6-13-16/h6,9,16H,4-5,7-8H2,1-3H3/b13-6+
InChIKeyIMRMUXUYXDJURH-AWNIVKPZSA-N
XLogP2.09
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 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-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 175893648
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 6-[ethyl-(methylideneamino)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 156792254
tert-butyl (5R)-6-[(E)-hydroxyiminomethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175560336
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 3'-formylspiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,1'-cyclobutane]-2-carboxylate
CID 23565404
tert-butyl 6-(but-3-enylamino)-2-azaspiro[3.3]heptane-2-carboxylate
CID 177113138
tert-butyl 6-[methyl(sulfamoyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163275541
tert-butyl 6-(2-ethoxy-2-oxoethyl)sulfanyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 177337807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 170578230) is tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(/C=N/O)C2)C1.
What is the InChIKey of tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is IMRMUXUYXDJURH-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-11(2,3)17-10(15)14-7-12(8-14)4-9(5-12)6-13-16/h6,9,16H,4-5,7-8H2,1-3H3/b13-6+.
What are the key properties of tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(E)-hydroxyiminomethyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170578230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).