3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid

C14H16N2O3 — CID 77000657

IUPAC3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1C(=O)NCCN1c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H16N2O3/c1-10-14(19)15-8-9-16(10)12-5-2-11(3-6-12)4-7-13(17)18/h2-7,10H,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyJOPWHXPJXIVDKZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.11
Rot. Bonds3

About 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid

3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid (PubChem CID 77000657) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
PubChem CID77000657
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid
SMILESCC1C(=O)NCCN1c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C14H16N2O3/c1-10-14(19)15-8-9-16(10)12-5-2-11(3-6-12)4-7-13(17)18/h2-7,10H,8-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyJOPWHXPJXIVDKZ-UHFFFAOYSA-N
XLogP1.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid (CID 77000657) is 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid is CC1C(=O)NCCN1c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is JOPWHXPJXIVDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10-14(19)15-8-9-16(10)12-5-2-11(3-6-12)4-7-13(17)18/h2-7,10H,8-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid?
3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methyl-3-oxopiperazin-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77000657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).