tert-butyl 3-(1-cyano-2-oxoethyl)piperidine-1-carboxylate

C13H20N2O3 — CID 91132980

IUPACtert-butyl 3-(1-cyano-2-oxoethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(C#N)C=O)C1
InChIInChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-6-4-5-10(8-15)11(7-14)9-16/h9-11H,4-6,8H2,1-3H3
InChIKeyLUCAPANIEZJSHR-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.97
Rot. Bonds2

About tert-butyl 3-(1-cyano-2-oxoethyl)piperidine-1-carboxylate

tert-butyl 3-(1-cyano-2-oxoethyl)piperidine-1-carboxylate (PubChem CID 91132980) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is tert-butyl 3-(1-cyano-2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-cyano-2-oxoethyl)piperidine-1-carboxylate
PubChem CID91132980
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Nametert-butyl 3-(1-cyano-2-oxoethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(C#N)C=O)C1
InChIInChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-6-4-5-10(8-15)11(7-14)9-16/h9-11H,4-6,8H2,1-3H3
InChIKeyLUCAPANIEZJSHR-UHFFFAOYSA-N
XLogP1.97
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(1-oxopropan-2-yl)piperidine-1-carboxylate
CID 83912646
tert-butyl 3-(1-iodoethyl)piperidine-1-carboxylate
CID 71633205
tert-butyl (3S)-3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]piperidine-1-carboxylate
CID 95566444
tert-butyl 3-[1-(propan-2-ylamino)ethyl]piperidine-1-carboxylate
CID 55212997
tert-butyl 3-(1-isocyanoethyl)piperidine-1-carboxylate
CID 84727790
tert-butyl 3-[1-(methanesulfonamido)ethyl]piperidine-1-carboxylate
CID 142582802
tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 66892173
tert-butyl 3-(2-amino-1-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 57161982
tert-butyl 3-[1-(cyclohexylamino)ethyl]piperidine-1-carboxylate
CID 103649308
tert-butyl (3R)-3-[(1R)-3-hydroxy-1-(methylamino)propyl]piperidine-1-carboxylate
CID 97167731
3-amino-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 83489023
tert-butyl 3-[1-[(1-methylcyclobutyl)amino]ethyl]piperidine-1-carboxylate
CID 115976168

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-cyano-2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-cyano-2-oxoethyl)piperidine-1-carboxylate (CID 91132980) is tert-butyl 3-(1-cyano-2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-cyano-2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-cyano-2-oxoethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(C#N)C=O)C1.
What is the InChIKey of tert-butyl 3-(1-cyano-2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is LUCAPANIEZJSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-13(2,3)18-12(17)15-6-4-5-10(8-15)11(7-14)9-16/h9-11H,4-6,8H2,1-3H3.
What are the key properties of tert-butyl 3-(1-cyano-2-oxoethyl)piperidine-1-carboxylate?
tert-butyl 3-(1-cyano-2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 252.31 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-cyano-2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 91132980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).