1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate

C15H25NO5 — CID 129380086

IUPAC1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@]1(CC)CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C15H25NO5/c1-6-15(12(18)20-7-2)10-16(9-8-11(15)17)13(19)21-14(3,4)5/h6-10H2,1-5H3/t15-/m1/s1
InChIKeyKUTDHSASYHRIQS-OAHLLOKOSA-N
MW299.37 g/mol
LogP2.16
Rot. Bonds3

About 1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate (PubChem CID 129380086) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate
PubChem CID129380086
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@]1(CC)CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C15H25NO5/c1-6-15(12(18)20-7-2)10-16(9-8-11(15)17)13(19)21-14(3,4)5/h6-10H2,1-5H3/t15-/m1/s1
InChIKeyKUTDHSASYHRIQS-OAHLLOKOSA-N
XLogP2.16
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.16
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

tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate
CID 156538156
1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate
CID 92982971
3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate
CID 69363257
4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxoazepane-4-carboxylic acid
CID 154240158
tert-butyl (3R)-3-fluoro-3-methyl-4-oxopiperidine-1-carboxylate
CID 175821609
1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate
CID 124585757
tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate
CID 135241339
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952
1-O-tert-butyl 3-O-ethyl 3-hydroxypiperidine-1,3-dicarboxylate
CID 117273382
1-O-tert-butyl 3-O-ethyl (3R)-3-fluoropiperidine-1,3-dicarboxylate
CID 86334070
4-O-tert-butyl 2-O-ethyl 2-methylmorpholine-2,4-dicarboxylate
CID 131997082
3-O-tert-butyl 1-O-ethyl (1R,6R)-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 129389769

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate (CID 129380086) is 1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate is CCOC(=O)[C@]1(CC)CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate?
The InChIKey is KUTDHSASYHRIQS-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H25NO5/c1-6-15(12(18)20-7-2)10-16(9-8-11(15)17)13(19)21-14(3,4)5/h6-10H2,1-5H3/t15-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 129380086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).