tert-butyl 2-[2-cyano-2-(4-phenylphenyl)ethyl]-4-oxopiperidine-1-carboxylate

C25H28N2O3 — CID 162405045

IUPACtert-butyl 2-[2-cyano-2-(4-phenylphenyl)ethyl]-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1CC(C#N)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H28N2O3/c1-25(2,3)30-24(29)27-14-13-23(28)16-22(27)15-21(17-26)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,21-22H,13-16H2,1-3H3
InChIKeyFRCDUNVROYUICP-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.32
Rot. Bonds4

About tert-butyl 2-[2-cyano-2-(4-phenylphenyl)ethyl]-4-oxopiperidine-1-carboxylate

tert-butyl 2-[2-cyano-2-(4-phenylphenyl)ethyl]-4-oxopiperidine-1-carboxylate (PubChem CID 162405045) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl 2-[2-cyano-2-(4-phenylphenyl)ethyl]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-cyano-2-(4-phenylphenyl)ethyl]-4-oxopiperidine-1-carboxylate
PubChem CID162405045
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Nametert-butyl 2-[2-cyano-2-(4-phenylphenyl)ethyl]-4-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1CC(C#N)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H28N2O3/c1-25(2,3)30-24(29)27-14-13-23(28)16-22(27)15-21(17-26)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,21-22H,13-16H2,1-3H3
InChIKeyFRCDUNVROYUICP-UHFFFAOYSA-N
XLogP5.32
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-1-(2,9-dioxo-1-oxa-3-azaspiro[5.5]undecan-3-yl)ethyl]benzonitrile
CID 67996452
tert-Butyl 3-benzyl-4-oxopiperidine-1-carboxylate
CID 44607713
Tert-butyl 2-butyl-4-phenyl-3-propanoylpiperidine-1-carboxylate
CID 155566683
1-Boc-2-benzylpiperidin-4-one
CID 18319921
tert-Butyl 4-oxo-3-phenylpiperidine-1-carboxylate
CID 23643714
tert-butyl (2R,6S)-2-benzyl-6-(2-methylphenyl)-4-oxopiperidine-1-carboxylate
CID 139092819
Tert-butyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 22492960
tert-Butyl 4-(4-acetylphenyl)piperidine-1-carboxylate
CID 154714536
Ethyl 4-[3-cyano-3-(4-fluorophenyl)-2-oxopropyl]piperidine-1-carboxylate
CID 23084788
Methyl 4-[2-cyano-2-(4-fluorophenyl)acetyl]piperidine-1-carboxylate
CID 57590116
Ethyl 4-[2-cyano-2-(4-fluorophenyl)acetyl]piperidine-1-carboxylate
CID 57590140
2-Ethyl-6-(4-fluoro-benzyl)-4-oxo-piperidine-1-carboxylic acid tert-butyl ester
CID 57963549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-cyano-2-(4-phenylphenyl)ethyl]-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-cyano-2-(4-phenylphenyl)ethyl]-4-oxopiperidine-1-carboxylate (CID 162405045) is tert-butyl 2-[2-cyano-2-(4-phenylphenyl)ethyl]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-cyano-2-(4-phenylphenyl)ethyl]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-cyano-2-(4-phenylphenyl)ethyl]-4-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)CC1CC(C#N)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[2-cyano-2-(4-phenylphenyl)ethyl]-4-oxopiperidine-1-carboxylate?
The InChIKey is FRCDUNVROYUICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-25(2,3)30-24(29)27-14-13-23(28)16-22(27)15-21(17-26)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-12,21-22H,13-16H2,1-3H3.
What are the key properties of tert-butyl 2-[2-cyano-2-(4-phenylphenyl)ethyl]-4-oxopiperidine-1-carboxylate?
tert-butyl 2-[2-cyano-2-(4-phenylphenyl)ethyl]-4-oxopiperidine-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 5.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-cyano-2-(4-phenylphenyl)ethyl]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 162405045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).