(E)-but-2-enedioic acid;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one

C17H27N3O6 — CID 6449218

IUPAC(E)-but-2-enedioic acid;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)/b;2-1+
InChIKeyCKPQGQOFERMRSU-WLHGVMLRSA-N
MW369.42 g/mol
LogP-0.13
Rot. Bonds5

About (E)-but-2-enedioic acid;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one

(E)-but-2-enedioic acid;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one (PubChem CID 6449218) has the molecular formula C17H27N3O6 and a molecular weight of 369.42 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one
PubChem CID6449218
Molecular FormulaC17H27N3O6
Molecular Weight369.42 g/mol
Exact Mass369.19
IUPAC Name(E)-but-2-enedioic acid;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)/b;2-1+
InChIKeyCKPQGQOFERMRSU-WLHGVMLRSA-N
XLogP-0.13
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioate;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one
CID 20841214
1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-2-one
CID 110689775
3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1,3-thiazolidin-2-one
CID 58847393
1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]piperidin-2-one
CID 62024110
1-[2-(3,4-dihydroxypyrrolidin-1-yl)-2-oxoethyl]pyrrolidin-2-one
CID 106671974
2-[1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-4-yl]-6-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136795541
1-(2-oxo-2-piperazin-1-ylethyl)piperidin-2-one
CID 28824712
1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-4-carboxamide
CID 110689906
1-[2-[4-(2-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 14615409
2-(4-propan-2-ylpiperazin-1-yl)-1-pyrrolidin-1-ylethanone
CID 20613836
1-[2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 2466148
2-(2-oxopiperidin-1-yl)-N-propan-2-ylacetamide
CID 110689762

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one?
The IUPAC name of (E)-but-2-enedioic acid;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one (CID 6449218) is (E)-but-2-enedioic acid;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one?
The canonical SMILES for (E)-but-2-enedioic acid;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 (E)-but-2-enedioic acid;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one?
The InChIKey is CKPQGQOFERMRSU-WLHGVMLRSA-N. 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)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one?
(E)-but-2-enedioic acid;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one has a molecular weight of 369.42 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 6449218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).