tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate

C11H16N2O3 — CID 71695402

IUPACtert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)C(=O)C1
InChIInChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-5-4-8(6-12)9(14)7-13/h8H,4-5,7H2,1-3H3
InChIKeyTZSKJTYCMOGQAE-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.34
Rot. Bonds

About tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate

tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate (PubChem CID 71695402) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
PubChem CID71695402
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nametert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C#N)C(=O)C1
InChIInChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-5-4-8(6-12)9(14)7-13/h8H,4-5,7H2,1-3H3
InChIKeyTZSKJTYCMOGQAE-UHFFFAOYSA-N
XLogP1.34
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-cyano-3-oxoazepane-1-carboxylate
CID 166712780
tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
tert-butyl 4-(4-cyano-2,3-dioxopiperidin-1-yl)piperidine-1-carboxylate
CID 71813991
tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopiperidine-1-carboxylate
CID 71567400
tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 46941587
tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 18456551
tert-butyl 4-(2-hydroxypropyl)-3-oxopiperidine-1-carboxylate
CID 83488576
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908
tert-butyl 3-cyano-4-hydroxypiperidine-1-carboxylate
CID 83670143
tert-butyl 4-cyano-3-hydroxypiperidine-1-carboxylate
CID 54013516
tert-butyl (4R)-4-(2-methylphenyl)-3-oxopiperidine-1-carboxylate
CID 95566700
tert-butyl (4R)-4-(4-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566612

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate (CID 71695402) is tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C#N)C(=O)C1.
What is the InChIKey of tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate?
The InChIKey is TZSKJTYCMOGQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-5-4-8(6-12)9(14)7-13/h8H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate?
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate is sourced from PubChem (CID 71695402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).