(Z)-but-2-enedioate;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one

C17H25N3O6-2 — CID 20841214

IUPAC(Z)-but-2-enedioate;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one
SMILESCC(C)N1CCN(C(=O)CN2CCCC2=O)CC1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C13H23N3O2.C4H4O4/c1-11(2)14-6-8-15(9-7-14)13(18)10-16-5-3-4-12(16)17;5-3(6)1-2-4(7)8/h11H,3-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-
InChIKeyCKPQGQOFERMRSU-BTJKTKAUSA-L
MW367.40 g/mol
LogP-2.80
Rot. Bonds5

About (Z)-but-2-enedioate;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one

(Z)-but-2-enedioate;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one (PubChem CID 20841214) has the molecular formula C17H25N3O6-2 and a molecular weight of 367.40 g/mol. Its IUPAC name is (Z)-but-2-enedioate;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(Z)-but-2-enedioate;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one
PubChem CID20841214
Molecular FormulaC17H25N3O6-2
Molecular Weight367.40 g/mol
Exact Mass367.18
IUPAC Name(Z)-but-2-enedioate;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one
SMILESCC(C)N1CCN(C(=O)CN2CCCC2=O)CC1.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C13H23N3O2.C4H4O4/c1-11(2)14-6-8-15(9-7-14)13(18)10-16-5-3-4-12(16)17;5-3(6)1-2-4(7)8/h11H,3-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-
InChIKeyCKPQGQOFERMRSU-BTJKTKAUSA-L
XLogP-2.80
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 5-2.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one?
The IUPAC name of (Z)-but-2-enedioate;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one (CID 20841214) is (Z)-but-2-enedioate;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (Z)-but-2-enedioate;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (Z)-but-2-enedioate;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one is CC(C)N1CCN(C(=O)CN2CCCC2=O)CC1.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one?
The InChIKey is CKPQGQOFERMRSU-BTJKTKAUSA-L. The full InChI is InChI=1S/C13H23N3O2.C4H4O4/c1-11(2)14-6-8-15(9-7-14)13(18)10-16-5-3-4-12(16)17;5-3(6)1-2-4(7)8/h11H,3-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-.
What are the key properties of (Z)-but-2-enedioate;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one?
(Z)-but-2-enedioate;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one has a molecular weight of 367.40 g/mol, XLogP of -2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 20841214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).