methyl 1-(2-cyano-2-methylbutanoyl)piperidine-4-carboxylate

C13H20N2O3 — CID 114291031

IUPACmethyl 1-(2-cyano-2-methylbutanoyl)piperidine-4-carboxylate
SMILESCCC(C)(C#N)C(=O)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C13H20N2O3/c1-4-13(2,9-14)12(17)15-7-5-10(6-8-15)11(16)18-3/h10H,4-8H2,1-3H3
InChIKeyFIEDDYIUJDYKFL-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.34
Rot. Bonds3

About methyl 1-(2-cyano-2-methylbutanoyl)piperidine-4-carboxylate

methyl 1-(2-cyano-2-methylbutanoyl)piperidine-4-carboxylate (PubChem CID 114291031) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 1-(2-cyano-2-methylbutanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-cyano-2-methylbutanoyl)piperidine-4-carboxylate
PubChem CID114291031
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl 1-(2-cyano-2-methylbutanoyl)piperidine-4-carboxylate
SMILESCCC(C)(C#N)C(=O)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C13H20N2O3/c1-4-13(2,9-14)12(17)15-7-5-10(6-8-15)11(16)18-3/h10H,4-8H2,1-3H3
InChIKeyFIEDDYIUJDYKFL-UHFFFAOYSA-N
XLogP1.34
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 777600
2-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]-2-methylbutanenitrile
CID 114797595
methyl 1-carbonocyanidoylpiperidine-4-carboxylate
CID 177487230
2-(3-hydroxy-4-methylpiperidine-1-carbonyl)-2-methylbutanenitrile
CID 102957679
2-methyl-2-(3-methylpiperidine-1-carbonyl)butanenitrile
CID 114290889
methyl 1-propanoylpiperidine-4-carboxylate
CID 4777957
(2R)-2-(3-ethoxyazetidine-1-carbonyl)-2-methylbutanenitrile
CID 164642267
methyl 2-[4-(2-cyano-2-methylbutanoyl)morpholin-2-yl]acetate
CID 115534498
2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile
CID 114291464
methyl 1-(2-methyl-2-piperazin-1-ylpropanoyl)piperidine-4-carboxylate
CID 80547378
2-methyl-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)butanenitrile
CID 114291704
methyl 1-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]piperidine-4-carboxylate
CID 60672509

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-cyano-2-methylbutanoyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(2-cyano-2-methylbutanoyl)piperidine-4-carboxylate (CID 114291031) is methyl 1-(2-cyano-2-methylbutanoyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(2-cyano-2-methylbutanoyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(2-cyano-2-methylbutanoyl)piperidine-4-carboxylate is CCC(C)(C#N)C(=O)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-(2-cyano-2-methylbutanoyl)piperidine-4-carboxylate?
The InChIKey is FIEDDYIUJDYKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-13(2,9-14)12(17)15-7-5-10(6-8-15)11(16)18-3/h10H,4-8H2,1-3H3.
What are the key properties of methyl 1-(2-cyano-2-methylbutanoyl)piperidine-4-carboxylate?
methyl 1-(2-cyano-2-methylbutanoyl)piperidine-4-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-cyano-2-methylbutanoyl)piperidine-4-carboxylate is sourced from PubChem (CID 114291031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).