tert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate

C13H20N2O3 — CID 176644968

IUPACtert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(C#N)C1(C)C
InChIInChI=1S/C13H20N2O3/c1-12(2,3)18-11(17)15-7-6-10(16)9(8-14)13(15,4)5/h9H,6-7H2,1-5H3
InChIKeyZTAZXRIUOHIBNR-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.11
Rot. Bonds

About tert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate

tert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate (PubChem CID 176644968) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate
PubChem CID176644968
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)C(C#N)C1(C)C
InChIInChI=1S/C13H20N2O3/c1-12(2,3)18-11(17)15-7-6-10(16)9(8-14)13(15,4)5/h9H,6-7H2,1-5H3
InChIKeyZTAZXRIUOHIBNR-UHFFFAOYSA-N
XLogP2.11
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R)-3-cyano-2,2-dimethylazetidine-1-carboxylate
CID 155291112
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402
tert-butyl 4-cyano-3-oxoazepane-1-carboxylate
CID 166712780
tert-butyl 1-cyano-9,9-dimethyl-8-oxo-2-azaspiro[4.4]nonane-2-carboxylate
CID 175544669
tert-butyl 2,2-dimethyl-8-oxo-5-azaspiro[3.5]nonane-5-carboxylate
CID 155891564
tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate
CID 56962171
tert-butyl (1S)-1-methyl-7-oxo-2-azabicyclo[3.2.0]heptane-2-carboxylate
CID 156758119
2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid
CID 126961989
tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
1-O-tert-butyl 2-O-ethyl (2R)-2-methyl-3-methylidenepyrrolidine-1,2-dicarboxylate
CID 169131306

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate (CID 176644968) is tert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)C(C#N)C1(C)C.
What is the InChIKey of tert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate?
The InChIKey is ZTAZXRIUOHIBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-12(2,3)18-11(17)15-7-6-10(16)9(8-14)13(15,4)5/h9H,6-7H2,1-5H3.
What are the key properties of tert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate?
tert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-2,2-dimethyl-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 176644968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).