tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate

C13H19NO6 — CID 46941587

IUPACtert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
SMILESCOC(=O)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C13H19NO6/c1-13(2,3)20-12(18)14-6-5-8(9(15)7-14)10(16)11(17)19-4/h8H,5-7H2,1-4H3
InChIKeyJOZPQWCUQZLFBU-UHFFFAOYSA-N
MW285.30 g/mol
LogP0.55
Rot. Bonds2

About tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate

tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate (PubChem CID 46941587) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
PubChem CID46941587
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Nametert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
SMILESCOC(=O)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C13H19NO6/c1-13(2,3)20-12(18)14-6-5-8(9(15)7-14)10(16)11(17)19-4/h8H,5-7H2,1-4H3
InChIKeyJOZPQWCUQZLFBU-UHFFFAOYSA-N
XLogP0.55
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908
tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 18456551
tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopiperidine-1-carboxylate
CID 71567400
1-O-tert-butyl 4-O-methyl (4R)-5-oxoazepane-1,4-dicarboxylate
CID 97032423
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
tert-butyl 4-(2-hydroxypropyl)-3-oxopiperidine-1-carboxylate
CID 83488576
tert-butyl (4R)-4-(4-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566612
tert-butyl (1S,6R)-8-oxo-3-azabicyclo[4.2.0]octane-3-carboxylate
CID 97291563
tert-butyl 4-cyano-3-oxoazepane-1-carboxylate
CID 166712780
tert-butyl (4R)-4-(2-methylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate (CID 46941587) is tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate is COC(=O)C(=O)C1CCN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate?
The InChIKey is JOZPQWCUQZLFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO6/c1-13(2,3)20-12(18)14-6-5-8(9(15)7-14)10(16)11(17)19-4/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate?
tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate has a molecular weight of 285.30 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 46941587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).