benzyl 2-(1-tert-butyl-4-cyanopiperidin-4-yl)-2-methylpropanoate

C21H30N2O2 — CID 146657020

IUPACbenzyl 2-(1-tert-butyl-4-cyanopiperidin-4-yl)-2-methylpropanoate
SMILESCC(C)(C)N1CCC(C#N)(C(C)(C)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H30N2O2/c1-19(2,3)23-13-11-21(16-22,12-14-23)20(4,5)18(24)25-15-17-9-7-6-8-10-17/h6-10H,11-15H2,1-5H3
InChIKeyPOWCOFFTWHQTIV-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.16
Rot. Bonds4

About benzyl 2-(1-tert-butyl-4-cyanopiperidin-4-yl)-2-methylpropanoate

benzyl 2-(1-tert-butyl-4-cyanopiperidin-4-yl)-2-methylpropanoate (PubChem CID 146657020) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is benzyl 2-(1-tert-butyl-4-cyanopiperidin-4-yl)-2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-(1-tert-butyl-4-cyanopiperidin-4-yl)-2-methylpropanoate
PubChem CID146657020
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Namebenzyl 2-(1-tert-butyl-4-cyanopiperidin-4-yl)-2-methylpropanoate
SMILESCC(C)(C)N1CCC(C#N)(C(C)(C)C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H30N2O2/c1-19(2,3)23-13-11-21(16-22,12-14-23)20(4,5)18(24)25-15-17-9-7-6-8-10-17/h6-10H,11-15H2,1-5H3
InChIKeyPOWCOFFTWHQTIV-UHFFFAOYSA-N
XLogP4.16
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 67630480
benzyl 2-cyano-2-phenoxypropanoate
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benzyl 2-[(2S)-2,6-dimethylmorpholin-4-yl]-2-methylpropanoate
CID 134421625
benzyl 2-cyano-2-[3-(4-methylpiperazin-1-yl)quinoxalin-2-yl]propanoate
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CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
CID 98124909
benzyl 3-cyano-1,3-dimethylcyclobutane-1-carboxylate
CID 146204157
benzyl 2-cyanopyrazolidine-1-carboxylate
CID 11564880
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 3-amino-2-iodo-2-methylpropanoate
CID 146339720

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1-tert-butyl-4-cyanopiperidin-4-yl)-2-methylpropanoate?
The IUPAC name of benzyl 2-(1-tert-butyl-4-cyanopiperidin-4-yl)-2-methylpropanoate (CID 146657020) is benzyl 2-(1-tert-butyl-4-cyanopiperidin-4-yl)-2-methylpropanoate.
What is the SMILES notation for benzyl 2-(1-tert-butyl-4-cyanopiperidin-4-yl)-2-methylpropanoate?
The canonical SMILES for benzyl 2-(1-tert-butyl-4-cyanopiperidin-4-yl)-2-methylpropanoate is CC(C)(C)N1CCC(C#N)(C(C)(C)C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 2-(1-tert-butyl-4-cyanopiperidin-4-yl)-2-methylpropanoate?
The InChIKey is POWCOFFTWHQTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-19(2,3)23-13-11-21(16-22,12-14-23)20(4,5)18(24)25-15-17-9-7-6-8-10-17/h6-10H,11-15H2,1-5H3.
What are the key properties of benzyl 2-(1-tert-butyl-4-cyanopiperidin-4-yl)-2-methylpropanoate?
benzyl 2-(1-tert-butyl-4-cyanopiperidin-4-yl)-2-methylpropanoate has a molecular weight of 342.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1-tert-butyl-4-cyanopiperidin-4-yl)-2-methylpropanoate is sourced from PubChem (CID 146657020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).