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

C14H21NO3 — CID 155591898

IUPACtert-butyl 6-(2-oxopropylidene)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(=O)C=C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21NO3/c1-10(16)5-11-6-14(7-11)8-15(9-14)12(17)18-13(2,3)4/h5H,6-9H2,1-4H3
InChIKeyBVQIWFDMCMVQJS-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.53
Rot. Bonds1

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

tert-butyl 6-(2-oxopropylidene)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 155591898) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl 6-(2-oxopropylidene)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-oxopropylidene)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID155591898
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl 6-(2-oxopropylidene)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(=O)C=C1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H21NO3/c1-10(16)5-11-6-14(7-11)8-15(9-14)12(17)18-13(2,3)4/h5H,6-9H2,1-4H3
InChIKeyBVQIWFDMCMVQJS-UHFFFAOYSA-N
XLogP2.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 154671989
CID 154671989
tert-butyl 6-(dimethylhydrazinylidene)-2-azaspiro[3.3]heptane-2-carboxylate
CID 168975531
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 7-(methoxymethylidene)-2-azaspiro[3.5]nonane-2-carboxylate
CID 170699661
CID 176582761
CID 176582761
tert-butyl 6-oxo-2-azaspiro[3.3]heptane-2-carboxylate;spiro[3.3]heptan-2-one;2,2,2-trifluoroacetaldehyde
CID 165071041
tert-butyl 6-[(4-bromo-2-oxo-1-pyridinyl)methylidene]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784728
tert-butyl 6-(2-oxopropyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 172586842
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
2-O-tert-butyl 5-O-ethyl 6,8-dioxo-2-azaspiro[3.5]nonane-2,5-dicarboxylate;tert-butyl 3-(2-oxopropylidene)azetidine-1-carboxylate
CID 163694240
tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;ethane
CID 168901437
tert-butyl 7-oxo-5-azaspiro[2.5]octane-5-carboxylate
CID 131407351

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-oxopropylidene)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(2-oxopropylidene)-2-azaspiro[3.3]heptane-2-carboxylate (CID 155591898) is tert-butyl 6-(2-oxopropylidene)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-oxopropylidene)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(2-oxopropylidene)-2-azaspiro[3.3]heptane-2-carboxylate is CC(=O)C=C1CC2(C1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-(2-oxopropylidene)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is BVQIWFDMCMVQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(16)5-11-6-14(7-11)8-15(9-14)12(17)18-13(2,3)4/h5H,6-9H2,1-4H3.
What are the key properties of tert-butyl 6-(2-oxopropylidene)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(2-oxopropylidene)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-oxopropylidene)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 155591898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).