tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate

C12H19NO4 — CID 77452835

IUPACtert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate
SMILESCC(=O)C1CC(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-8(14)10-7-9(15)5-6-13(10)11(16)17-12(2,3)4/h10H,5-7H2,1-4H3
InChIKeyQNGHGDJDKNRJAX-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.54
Rot. Bonds1

About tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate

tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate (PubChem CID 77452835) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate
PubChem CID77452835
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate
SMILESCC(=O)C1CC(=O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-8(14)10-7-9(15)5-6-13(10)11(16)17-12(2,3)4/h10H,5-7H2,1-4H3
InChIKeyQNGHGDJDKNRJAX-UHFFFAOYSA-N
XLogP1.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ditert-butyl (2R)-4-oxopiperidine-1,2-dicarboxylate
CID 118595373
tert-butyl 2-(cyclopropanecarbonyl)-4-oxopiperidine-1-carboxylate
CID 174717068
1-O-tert-butyl 2-O-ethyl 4-oxopiperidine-1,2-dicarboxylate
CID 15928262
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopiperidine-1-carboxylate
CID 141148809
tert-butyl 2-(2-hydroxyethyl)-4-oxopiperidine-1-carboxylate
CID 167717714
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
CID 125477207
tert-butyl (2S)-2-acetyl-4-methylidenepyrrolidine-1-carboxylate;ethane
CID 144773533
tert-butyl 4-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 18340820
tert-butyl (2S)-2-acetyl-4-ethylidenepyrrolidine-1-carboxylate
CID 158301107
tert-butyl 4-hydroxy-2-methylpiperidine-1-carboxylate;tert-butyl 2-methyl-4-oxopiperidine-1-carboxylate
CID 160752889
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-acetylpiperidine-1-carboxylate
CID 68919056
tert-butyl 2-acetyl-4,4-dimethylpyrrolidine-1-carboxylate
CID 76789699

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate (CID 77452835) is tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate is CC(=O)C1CC(=O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate?
The InChIKey is QNGHGDJDKNRJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(14)10-7-9(15)5-6-13(10)11(16)17-12(2,3)4/h10H,5-7H2,1-4H3.
What are the key properties of tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate?
tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyl-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 77452835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).