ethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate

C13H21N3O3 — CID 107876931

IUPACethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate
SMILESCCCC(C#N)C(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C13H21N3O3/c1-3-5-11(10-14)12(17)15-6-8-16(9-7-15)13(18)19-4-2/h11H,3-9H2,1-2H3
InChIKeyPHRQJJBMGVCDNE-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.23
Rot. Bonds4

About ethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate

ethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate (PubChem CID 107876931) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is ethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate
PubChem CID107876931
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Nameethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate
SMILESCCCC(C#N)C(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C13H21N3O3/c1-3-5-11(10-14)12(17)15-6-8-16(9-7-15)13(18)19-4-2/h11H,3-9H2,1-2H3
InChIKeyPHRQJJBMGVCDNE-UHFFFAOYSA-N
XLogP1.23
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate (CID 107876931) is ethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate is CCCC(C#N)C(=O)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate?
The InChIKey is PHRQJJBMGVCDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-5-11(10-14)12(17)15-6-8-16(9-7-15)13(18)19-4-2/h11H,3-9H2,1-2H3.
What are the key properties of ethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate?
ethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-cyanopentanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 107876931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).