(E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid

C12H13N3O3 — CID 80633917

IUPAC(E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCNC(=O)C2)nc1
InChIInChI=1S/C12H13N3O3/c16-11-8-15(6-5-13-11)10-3-1-9(7-14-10)2-4-12(17)18/h1-4,7H,5-6,8H2,(H,13,16)(H,17,18)/b4-2+
InChIKeyFXMWRRKRYMBMEJ-DUXPYHPUSA-N
MW247.25 g/mol
LogP0.12
Rot. Bonds3

About (E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 80633917) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is (E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
PubChem CID80633917
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name(E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCNC(=O)C2)nc1
InChIInChI=1S/C12H13N3O3/c16-11-8-15(6-5-13-11)10-3-1-9(7-14-10)2-4-12(17)18/h1-4,7H,5-6,8H2,(H,13,16)(H,17,18)/b4-2+
InChIKeyFXMWRRKRYMBMEJ-DUXPYHPUSA-N
XLogP0.12
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid (CID 80633917) is (E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(N2CCNC(=O)C2)nc1.
What is the InChIKey of (E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is FXMWRRKRYMBMEJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-11-8-15(6-5-13-11)10-3-1-9(7-14-10)2-4-12(17)18/h1-4,7H,5-6,8H2,(H,13,16)(H,17,18)/b4-2+.
What are the key properties of (E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 247.25 g/mol, XLogP of 0.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80633917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).