ethyl 1-[(2R)-2,4-dicyanobutyl]-4-phenylpiperidine-4-carboxylate

C20H25N3O2 — CID 97215021

IUPACethyl 1-[(2R)-2,4-dicyanobutyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(C[C@H](C#N)CCC#N)CC1
InChIInChI=1S/C20H25N3O2/c1-2-25-19(24)20(18-8-4-3-5-9-18)10-13-23(14-11-20)16-17(15-22)7-6-12-21/h3-5,8-9,17H,2,6-7,10-11,13-14,16H2,1H3/t17-/m0/s1
InChIKeyRYAKPSOBZHKTDE-KRWDZBQOSA-N
MW339.44 g/mol
LogP3.03
Rot. Bonds7

About ethyl 1-[(2R)-2,4-dicyanobutyl]-4-phenylpiperidine-4-carboxylate

ethyl 1-[(2R)-2,4-dicyanobutyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 97215021) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 1-[(2R)-2,4-dicyanobutyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2R)-2,4-dicyanobutyl]-4-phenylpiperidine-4-carboxylate
PubChem CID97215021
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Nameethyl 1-[(2R)-2,4-dicyanobutyl]-4-phenylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(c2ccccc2)CCN(C[C@H](C#N)CCC#N)CC1
InChIInChI=1S/C20H25N3O2/c1-2-25-19(24)20(18-8-4-3-5-9-18)10-13-23(14-11-20)16-17(15-22)7-6-12-21/h3-5,8-9,17H,2,6-7,10-11,13-14,16H2,1H3/t17-/m0/s1
InChIKeyRYAKPSOBZHKTDE-KRWDZBQOSA-N
XLogP3.03
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[2-(dimethylamino)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate
CID 26013
ethyl 1-amino-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 86193109
ethyl 1-(3-oxobutyl)-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 138398169
(Z)-but-2-enedioic acid;ethyl 1-[2-(diethylamino)-2-phenylethyl]-4-phenylpiperidine-4-carboxylate
CID 20838141
2-cyanoethyl 1-(3-aminopropyl)-4-phenylpiperidine-4-carboxylate
CID 10591445
(Z)-but-2-enedioic acid;ethyl 4-phenyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylate
CID 20838136
ethyl 4-phenyl-1-(3,3,3-triphenylpropyl)piperidine-4-carboxylate;hydrochloride
CID 70621572
ethyl 1-methyl-3-phenylpyrrolidine-3-carboxylate
CID 154105831
ethyl 1-(4-aminophenyl)-4-phenylpiperidine-4-carboxylate;dihydrochloride
CID 23619800
ethyl 4-phenyl-1-(1-phenylcyclohexyl)piperidine-4-carboxylate;hydrobromide
CID 138396780
ethyl 1-(oxolan-2-ylmethyl)-4-phenylpiperidine-4-carboxylate
CID 11971870
ethyl 1-[2-(4-methylphenyl)sulfonylethyl]-4-phenylpiperidine-4-carboxylate;hydrochloride
CID 90481494

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2R)-2,4-dicyanobutyl]-4-phenylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(2R)-2,4-dicyanobutyl]-4-phenylpiperidine-4-carboxylate (CID 97215021) is ethyl 1-[(2R)-2,4-dicyanobutyl]-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2R)-2,4-dicyanobutyl]-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(2R)-2,4-dicyanobutyl]-4-phenylpiperidine-4-carboxylate is CCOC(=O)C1(c2ccccc2)CCN(C[C@H](C#N)CCC#N)CC1.
What is the InChIKey of ethyl 1-[(2R)-2,4-dicyanobutyl]-4-phenylpiperidine-4-carboxylate?
The InChIKey is RYAKPSOBZHKTDE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-25-19(24)20(18-8-4-3-5-9-18)10-13-23(14-11-20)16-17(15-22)7-6-12-21/h3-5,8-9,17H,2,6-7,10-11,13-14,16H2,1H3/t17-/m0/s1.
What are the key properties of ethyl 1-[(2R)-2,4-dicyanobutyl]-4-phenylpiperidine-4-carboxylate?
ethyl 1-[(2R)-2,4-dicyanobutyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2R)-2,4-dicyanobutyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 97215021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).