tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C14H21NO5 — CID 135396371

IUPACtert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)CC(=O)C1C2CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C14H21NO5/c1-14(2,3)20-13(18)15-6-8-9(7-15)12(8)10(16)5-11(17)19-4/h8-9,12H,5-7H2,1-4H3
InChIKeyLPBUXRDOORAJOX-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.23
Rot. Bonds3

About tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 135396371) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID135396371
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nametert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)CC(=O)C1C2CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C14H21NO5/c1-14(2,3)20-13(18)15-6-8-9(7-15)12(8)10(16)5-11(17)19-4/h8-9,12H,5-7H2,1-4H3
InChIKeyLPBUXRDOORAJOX-UHFFFAOYSA-N
XLogP1.23
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
tert-butyl 6-(dimethylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 69499244
1-O-tert-butyl 3-O-methyl 4-(3-methoxy-3-oxopropanoyl)piperidine-1,3-dicarboxylate
CID 146643804
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate
CID 97168117
tert-butyl 6-(2,2-dimethylpropylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238379
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236
tert-butyl (5R)-6-(ethylaminomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175415692
tert-butyl (3S,5S)-3-hydroxy-5-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 177330273
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 135396371) is tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is COC(=O)CC(=O)C1C2CN(C(=O)OC(C)(C)C)CC21.
What is the InChIKey of tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is LPBUXRDOORAJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-14(2,3)20-13(18)15-6-8-9(7-15)12(8)10(16)5-11(17)19-4/h8-9,12H,5-7H2,1-4H3.
What are the key properties of tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 135396371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).