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

C14H21NO6 — CID 98047446

IUPACtert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
SMILESCCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C14H21NO6/c1-5-20-12(18)11(17)9-8-15(7-6-10(9)16)13(19)21-14(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyRSNKXJXWNHBZEU-SECBINFHSA-N
MW299.32 g/mol
LogP0.94
Rot. Bonds3

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

tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate (PubChem CID 98047446) has the molecular formula C14H21NO6 and a molecular weight of 299.32 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
PubChem CID98047446
Molecular FormulaC14H21NO6
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Nametert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate
SMILESCCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C14H21NO6/c1-5-20-12(18)11(17)9-8-15(7-6-10(9)16)13(19)21-14(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyRSNKXJXWNHBZEU-SECBINFHSA-N
XLogP0.94
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.94
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 (5S)-3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate
CID 177302806
tert-butyl 7-(2-ethoxy-2-oxoacetyl)-8-oxo-5-azaspiro[2.5]octane-5-carboxylate;tert-butyl 8-oxo-5-azaspiro[2.5]octane-5-carboxylate;diethyl oxalate
CID 165000264
1-O-tert-butyl 5-O-ethyl 4-oxoazocane-1,5-dicarboxylate
CID 68944944
tert-butyl 4-oxo-3-propylpiperidine-1-carboxylate
CID 57376569
tert-butyl 4-oxo-3-pentan-3-ylpiperidine-1-carboxylate
CID 114451383
tert-butyl 3-(cyclobutanecarbonyl)-4-oxopiperidine-1-carboxylate
CID 121435468
1-O-tert-butyl 3-O-ethyl 5-(dimethylaminomethylidene)-4-oxopiperidine-1,3-dicarboxylate;1-O-tert-butyl 3-O-ethyl 4-oxopiperidine-1,3-dicarboxylate;methane
CID 159161794
1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
CID 68939776
tert-butyl 4-oxo-3-(2-phenylacetyl)piperidine-1-carboxylate
CID 59333761
tert-butyl (3S)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxopiperidine-1-carboxylate
CID 67334474
tert-butyl 3-(2-hydroxy-2-methylpropyl)-4-oxopiperidine-1-carboxylate
CID 114451413

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate (CID 98047446) is tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate is CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate?
The InChIKey is RSNKXJXWNHBZEU-SECBINFHSA-N. The full InChI is InChI=1S/C14H21NO6/c1-5-20-12(18)11(17)9-8-15(7-6-10(9)16)13(19)21-14(2,3)4/h9H,5-8H2,1-4H3/t9-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate?
tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate has a molecular weight of 299.32 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2-ethoxy-2-oxoacetyl)-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 98047446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).