ethyl 1-(4-cyanobenzoyl)-3-methylpiperidine-3-carboxylate

C17H20N2O3 — CID 46943861

IUPACethyl 1-(4-cyanobenzoyl)-3-methylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCCN(C(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C17H20N2O3/c1-3-22-16(21)17(2)9-4-10-19(12-17)15(20)14-7-5-13(11-18)6-8-14/h5-8H,3-4,9-10,12H2,1-2H3
InChIKeyZYTUDIVNVPCWJC-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.36
Rot. Bonds3

About ethyl 1-(4-cyanobenzoyl)-3-methylpiperidine-3-carboxylate

ethyl 1-(4-cyanobenzoyl)-3-methylpiperidine-3-carboxylate (PubChem CID 46943861) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is ethyl 1-(4-cyanobenzoyl)-3-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-cyanobenzoyl)-3-methylpiperidine-3-carboxylate
PubChem CID46943861
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nameethyl 1-(4-cyanobenzoyl)-3-methylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCCN(C(=O)c2ccc(C#N)cc2)C1
InChIInChI=1S/C17H20N2O3/c1-3-22-16(21)17(2)9-4-10-19(12-17)15(20)14-7-5-13(11-18)6-8-14/h5-8H,3-4,9-10,12H2,1-2H3
InChIKeyZYTUDIVNVPCWJC-UHFFFAOYSA-N
XLogP2.36
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-cyanobenzoyl)-3-methylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-cyanobenzoyl)-3-methylpiperidine-3-carboxylate (CID 46943861) is ethyl 1-(4-cyanobenzoyl)-3-methylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-cyanobenzoyl)-3-methylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-cyanobenzoyl)-3-methylpiperidine-3-carboxylate is CCOC(=O)C1(C)CCCN(C(=O)c2ccc(C#N)cc2)C1.
What is the InChIKey of ethyl 1-(4-cyanobenzoyl)-3-methylpiperidine-3-carboxylate?
The InChIKey is ZYTUDIVNVPCWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-22-16(21)17(2)9-4-10-19(12-17)15(20)14-7-5-13(11-18)6-8-14/h5-8H,3-4,9-10,12H2,1-2H3.
What are the key properties of ethyl 1-(4-cyanobenzoyl)-3-methylpiperidine-3-carboxylate?
ethyl 1-(4-cyanobenzoyl)-3-methylpiperidine-3-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-cyanobenzoyl)-3-methylpiperidine-3-carboxylate is sourced from PubChem (CID 46943861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).