(E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid

C13H18N2O5 — CID 43402234

IUPAC(E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C13H18N2O5/c16-11(3-4-12(17)18)14-5-7-15(8-6-14)13(19)10-2-1-9-20-10/h3-4,10H,1-2,5-9H2,(H,17,18)/b4-3+
InChIKeyFPDRWSOTNYJOMK-ONEGZZNKSA-N
MW282.30 g/mol
LogP-0.52
Rot. Bonds3

About (E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid

(E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid (PubChem CID 43402234) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is (E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid
PubChem CID43402234
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name(E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C13H18N2O5/c16-11(3-4-12(17)18)14-5-7-15(8-6-14)13(19)10-2-1-9-20-10/h3-4,10H,1-2,5-9H2,(H,17,18)/b4-3+
InChIKeyFPDRWSOTNYJOMK-ONEGZZNKSA-N
XLogP-0.52
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methanidylpiperazin-1-yl)-(oxolan-2-yl)methanone
CID 59620099
ethane;1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 143678083
cyclooctyl-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methanone
CID 97216636
3-(2,4-dichlorophenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 4827545
azepan-1-yl(oxan-2-yl)methanone
CID 64592467
(4-methylpiperazin-1-yl)-(oxan-2-yl)methanone
CID 64593251
[1-(oxolane-2-carbonyl)piperidin-4-yl]carbamic acid
CID 156534121
1-[4-[1-(oxolane-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 113003827
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 113073657
4-methyl-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylic acid
CID 95015441
2-bromo-2-methyl-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 114327369
3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 103597613

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid (CID 43402234) is (E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid is O=C(O)/C=C/C(=O)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of (E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid?
The InChIKey is FPDRWSOTNYJOMK-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H18N2O5/c16-11(3-4-12(17)18)14-5-7-15(8-6-14)13(19)10-2-1-9-20-10/h3-4,10H,1-2,5-9H2,(H,17,18)/b4-3+.
What are the key properties of (E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid?
(E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid has a molecular weight of 282.30 g/mol, XLogP of -0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]but-2-enoic acid is sourced from PubChem (CID 43402234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).