tert-butyl 3,5-dimethyl-4-oxopiperidine-1-carboxylate

C12H21NO3 — CID 66757565

IUPACtert-butyl 3,5-dimethyl-4-oxopiperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(C)C1=O
InChIInChI=1S/C12H21NO3/c1-8-6-13(7-9(2)10(8)14)11(15)16-12(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyWTHLCGOZBTXTTE-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.08
Rot. Bonds

About tert-butyl 3,5-dimethyl-4-oxopiperidine-1-carboxylate

tert-butyl 3,5-dimethyl-4-oxopiperidine-1-carboxylate (PubChem CID 66757565) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 3,5-dimethyl-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-dimethyl-4-oxopiperidine-1-carboxylate
PubChem CID66757565
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 3,5-dimethyl-4-oxopiperidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(C)C1=O
InChIInChI=1S/C12H21NO3/c1-8-6-13(7-9(2)10(8)14)11(15)16-12(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyWTHLCGOZBTXTTE-UHFFFAOYSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-Butyl 4-oxopiperidine-1-carboxylate
CID 735900
N-(tert-butoxycarbonyl)piperidine
CID 7010304
1-Boc-piperidine-3-carboxaldehyde
CID 9964448
Tert-butyl 3-fluoro-4-oxopiperidine-1-carboxylate
CID 10560711
4-Acetyl-piperidine-1-carboxylic acid tert-butyl ester
CID 10987983
tert-Butyl (2R)-2-methyl-4-oxopiperidine-1-carboxylate
CID 25110958
t-Butyl (3R)-3-fluoro-4-oxopiperidine-1-carboxylate
CID 40152142
Tert-butyl 4-(2-methylpropanoyl)piperidine-1-carboxylate
CID 59668979
1,1-Dimethylethyl 4-methyl-3-oxo-1-piperidinecarboxylate
CID 21955120
tert-Butyl 3-methyl-4-oxopiperidine-1-carboxylate
CID 22644642
tert-butyl (2S)-2-methyl-4-oxopiperidine-1-carboxylate
CID 11401606
Tert-butyl 3-(2-oxopropyl)piperidine-1-carboxylate
CID 12017165

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dimethyl-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,5-dimethyl-4-oxopiperidine-1-carboxylate (CID 66757565) is tert-butyl 3,5-dimethyl-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,5-dimethyl-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,5-dimethyl-4-oxopiperidine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC(C)C1=O.
What is the InChIKey of tert-butyl 3,5-dimethyl-4-oxopiperidine-1-carboxylate?
The InChIKey is WTHLCGOZBTXTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8-6-13(7-9(2)10(8)14)11(15)16-12(3,4)5/h8-9H,6-7H2,1-5H3.
What are the key properties of tert-butyl 3,5-dimethyl-4-oxopiperidine-1-carboxylate?
tert-butyl 3,5-dimethyl-4-oxopiperidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dimethyl-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 66757565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).