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

C12H21NO3 — CID 86276531

IUPACtert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(C)C(=O)C1
InChIInChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-7-6-12(4,5)9(14)8-13/h6-8H2,1-5H3
InChIKeyLIXKFZLVAXGNLL-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.22
Rot. Bonds

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

tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate (PubChem CID 86276531) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
PubChem CID86276531
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(C)C(=O)C1
InChIInChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-7-6-12(4,5)9(14)8-13/h6-8H2,1-5H3
InChIKeyLIXKFZLVAXGNLL-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
1-O-tert-butyl 4-O-ethyl (4S)-4-methyl-3-oxopiperidine-1,4-dicarboxylate
CID 124585757
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
ethane;4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 142839957
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate
CID 66758561
tert-butyl 3-cyano-3-methyl-4-oxopyrrolidine-1-carboxylate
CID 56970590
tert-butyl 1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 151169776
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate (CID 86276531) is tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(C)C(=O)C1.
What is the InChIKey of tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate?
The InChIKey is LIXKFZLVAXGNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-7-6-12(4,5)9(14)8-13/h6-8H2,1-5H3.
What are the key properties of tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate?
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 86276531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).