diethyl 2-[[(2S)-4-ethyl-2-methyl-5-oxopiperazin-1-yl]methylidene]propanedioate

C15H24N2O5 — CID 68865327

IUPACdiethyl 2-[[(2S)-4-ethyl-2-methyl-5-oxopiperazin-1-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=CN1CC(=O)N(CC)C[C@@H]1C)C(=O)OCC
InChIInChI=1S/C15H24N2O5/c1-5-16-8-11(4)17(10-13(16)18)9-12(14(19)21-6-2)15(20)22-7-3/h9,11H,5-8,10H2,1-4H3/t11-/m0/s1
InChIKeyFRPCCRDBTSZMGE-NSHDSACASA-N
MW312.37 g/mol
LogP0.55
Rot. Bonds6

About diethyl 2-[[(2S)-4-ethyl-2-methyl-5-oxopiperazin-1-yl]methylidene]propanedioate

diethyl 2-[[(2S)-4-ethyl-2-methyl-5-oxopiperazin-1-yl]methylidene]propanedioate (PubChem CID 68865327) has the molecular formula C15H24N2O5 and a molecular weight of 312.37 g/mol. Its IUPAC name is diethyl 2-[[(2S)-4-ethyl-2-methyl-5-oxopiperazin-1-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2S)-4-ethyl-2-methyl-5-oxopiperazin-1-yl]methylidene]propanedioate
PubChem CID68865327
Molecular FormulaC15H24N2O5
Molecular Weight312.37 g/mol
Exact Mass312.17
IUPAC Namediethyl 2-[[(2S)-4-ethyl-2-methyl-5-oxopiperazin-1-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=CN1CC(=O)N(CC)C[C@@H]1C)C(=O)OCC
InChIInChI=1S/C15H24N2O5/c1-5-16-8-11(4)17(10-13(16)18)9-12(14(19)21-6-2)15(20)22-7-3/h9,11H,5-8,10H2,1-4H3/t11-/m0/s1
InChIKeyFRPCCRDBTSZMGE-NSHDSACASA-N
XLogP0.55
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2S)-4-ethyl-2-methyl-5-oxopiperazin-1-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[(2S)-4-ethyl-2-methyl-5-oxopiperazin-1-yl]methylidene]propanedioate (CID 68865327) is diethyl 2-[[(2S)-4-ethyl-2-methyl-5-oxopiperazin-1-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[(2S)-4-ethyl-2-methyl-5-oxopiperazin-1-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[(2S)-4-ethyl-2-methyl-5-oxopiperazin-1-yl]methylidene]propanedioate is CCOC(=O)C(=CN1CC(=O)N(CC)C[C@@H]1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2S)-4-ethyl-2-methyl-5-oxopiperazin-1-yl]methylidene]propanedioate?
The InChIKey is FRPCCRDBTSZMGE-NSHDSACASA-N. The full InChI is InChI=1S/C15H24N2O5/c1-5-16-8-11(4)17(10-13(16)18)9-12(14(19)21-6-2)15(20)22-7-3/h9,11H,5-8,10H2,1-4H3/t11-/m0/s1.
What are the key properties of diethyl 2-[[(2S)-4-ethyl-2-methyl-5-oxopiperazin-1-yl]methylidene]propanedioate?
diethyl 2-[[(2S)-4-ethyl-2-methyl-5-oxopiperazin-1-yl]methylidene]propanedioate has a molecular weight of 312.37 g/mol, XLogP of 0.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2S)-4-ethyl-2-methyl-5-oxopiperazin-1-yl]methylidene]propanedioate is sourced from PubChem (CID 68865327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).