ethyl (E)-2-cyano-3-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]prop-2-enoate

C17H25N3O5 — CID 17155000

IUPACethyl (E)-2-cyano-3-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N1CCNC(=O)C1CC(=O)OCCC(C)C
InChIInChI=1S/C17H25N3O5/c1-4-24-17(23)13(10-18)11-20-7-6-19-16(22)14(20)9-15(21)25-8-5-12(2)3/h11-12,14H,4-9H2,1-3H3,(H,19,22)/b13-11+
InChIKeyFPYXKERMKPMZEA-ACCUITESSA-N
MW351.40 g/mol
LogP0.74
Rot. Bonds8

About ethyl (E)-2-cyano-3-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]prop-2-enoate (PubChem CID 17155000) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]prop-2-enoate
PubChem CID17155000
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Nameethyl (E)-2-cyano-3-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/N1CCNC(=O)C1CC(=O)OCCC(C)C
InChIInChI=1S/C17H25N3O5/c1-4-24-17(23)13(10-18)11-20-7-6-19-16(22)14(20)9-15(21)25-8-5-12(2)3/h11-12,14H,4-9H2,1-3H3,(H,19,22)/b13-11+
InChIKeyFPYXKERMKPMZEA-ACCUITESSA-N
XLogP0.74
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]prop-2-enoate (CID 17155000) is ethyl (E)-2-cyano-3-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C/N1CCNC(=O)C1CC(=O)OCCC(C)C.
What is the InChIKey of ethyl (E)-2-cyano-3-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]prop-2-enoate?
The InChIKey is FPYXKERMKPMZEA-ACCUITESSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-4-24-17(23)13(10-18)11-20-7-6-19-16(22)14(20)9-15(21)25-8-5-12(2)3/h11-12,14H,4-9H2,1-3H3,(H,19,22)/b13-11+.
What are the key properties of ethyl (E)-2-cyano-3-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]prop-2-enoate?
ethyl (E)-2-cyano-3-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]prop-2-enoate has a molecular weight of 351.40 g/mol, XLogP of 0.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[2-[2-(3-methylbutoxy)-2-oxoethyl]-3-oxopiperazin-1-yl]prop-2-enoate is sourced from PubChem (CID 17155000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).