ethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pentanoate

C15H27N3O2 — CID 83042181

IUPACethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pentanoate
SMILESCCCC(C(=O)OCC)N1CCN(C(C)(C)C#N)CC1
InChIInChI=1S/C15H27N3O2/c1-5-7-13(14(19)20-6-2)17-8-10-18(11-9-17)15(3,4)12-16/h13H,5-11H2,1-4H3
InChIKeyDEZNTROQUXEDOD-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.64
Rot. Bonds6

About ethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pentanoate

ethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pentanoate (PubChem CID 83042181) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is ethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pentanoate
PubChem CID83042181
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC Nameethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pentanoate
SMILESCCCC(C(=O)OCC)N1CCN(C(C)(C)C#N)CC1
InChIInChI=1S/C15H27N3O2/c1-5-7-13(14(19)20-6-2)17-8-10-18(11-9-17)15(3,4)12-16/h13H,5-11H2,1-4H3
InChIKeyDEZNTROQUXEDOD-UHFFFAOYSA-N
XLogP1.64
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[4-(1-cyanopropyl)piperazin-1-yl]pentanoate
CID 83041873
ethyl 2-(4-methylpiperazin-1-yl)pentanoate
CID 78964984
ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate
CID 78964972
ethyl 2-thiomorpholin-4-ylpentanoate
CID 78964920
ethyl 2-(4-methylsulfonylpiperazin-1-yl)pentanoate
CID 78964963
ethyl N-[4-(2-cyanopropan-2-yl)piperazin-1-yl]sulfonylcarbamate
CID 114463435
ethyl (2R)-2-(4-hydroxypiperidin-1-yl)pentanoate
CID 95346550
ethyl 2-(aziridin-1-yl)octadecanoate
CID 21446509
ethyl (2S)-2-[7-tert-butyl-4,10-bis[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]-4-phenylbutanoate
CID 155007175
ethyl 2-(4-methylazepan-1-yl)pentanoate
CID 79002816
ethyl 2-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoate
CID 78964151
ethyl (2R)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]pentanoate
CID 95353154

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pentanoate?
The IUPAC name of ethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pentanoate (CID 83042181) is ethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pentanoate.
What is the SMILES notation for ethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pentanoate?
The canonical SMILES for ethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pentanoate is CCCC(C(=O)OCC)N1CCN(C(C)(C)C#N)CC1.
What is the InChIKey of ethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pentanoate?
The InChIKey is DEZNTROQUXEDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-5-7-13(14(19)20-6-2)17-8-10-18(11-9-17)15(3,4)12-16/h13H,5-11H2,1-4H3.
What are the key properties of ethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pentanoate?
ethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pentanoate has a molecular weight of 281.40 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-cyanopropan-2-yl)piperazin-1-yl]pentanoate is sourced from PubChem (CID 83042181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).