1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate

C15H23NO6 — CID 121442861

IUPAC1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)C(C(C)=O)CC1=O
InChIInChI=1S/C15H23NO6/c1-6-21-13(19)10-8-16(14(20)22-15(3,4)5)11(9(2)17)7-12(10)18/h10-11H,6-8H2,1-5H3
InChIKeyYHEGPVDHZDOGSV-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.33
Rot. Bonds3

About 1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate (PubChem CID 121442861) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate
PubChem CID121442861
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Name1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)C(C(C)=O)CC1=O
InChIInChI=1S/C15H23NO6/c1-6-21-13(19)10-8-16(14(20)22-15(3,4)5)11(9(2)17)7-12(10)18/h10-11H,6-8H2,1-5H3
InChIKeyYHEGPVDHZDOGSV-UHFFFAOYSA-N
XLogP1.33
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 4-O-ethyl 2-O-methyl 5-oxopiperidine-1,2,4-tricarboxylate;1-O-tert-butyl 5-O-ethyl 2-O-methyl 4-oxopiperidine-1,2,5-tricarboxylate
CID 159296634
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
CID 125477207
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate
CID 90244791
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
1-O-tert-butyl 2-O-ethyl 5-fluoropiperidine-1,2-dicarboxylate
CID 83855010
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199
1-O-tert-butyl 2-O-ethyl 4-oxopiperidine-1,2-dicarboxylate
CID 15928262
1-O-tert-butyl 2-O-ethyl (2S,4S)-4-formyloxypyrrolidine-1,2-dicarboxylate
CID 56595392
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
1-O-tert-butyl 3-O-ethyl (3R)-5,5-difluoro-4-oxopiperidine-1,3-dicarboxylate
CID 95757497
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate (CID 121442861) is 1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)C(C(C)=O)CC1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate?
The InChIKey is YHEGPVDHZDOGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO6/c1-6-21-13(19)10-8-16(14(20)22-15(3,4)5)11(9(2)17)7-12(10)18/h10-11H,6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate has a molecular weight of 313.35 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 121442861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).