4-[3-(2-fluorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione

C14H13FN2O3 — CID 77111734

IUPAC4-[3-(2-fluorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)C=Cc1ccccc1F
InChIInChI=1S/C14H13FN2O3/c1-9-14(20)16-12(18)8-17(9)13(19)7-6-10-4-2-3-5-11(10)15/h2-7,9H,8H2,1H3,(H,16,18,20)
InChIKeyMDUINVNFPYPGFL-UHFFFAOYSA-N
MW276.27 g/mol
LogP0.71
Rot. Bonds2

About 4-[3-(2-fluorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione

4-[3-(2-fluorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione (PubChem CID 77111734) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 4-[3-(2-fluorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[3-(2-fluorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione
PubChem CID77111734
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name4-[3-(2-fluorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)C=Cc1ccccc1F
InChIInChI=1S/C14H13FN2O3/c1-9-14(20)16-12(18)8-17(9)13(19)7-6-10-4-2-3-5-11(10)15/h2-7,9H,8H2,1H3,(H,16,18,20)
InChIKeyMDUINVNFPYPGFL-UHFFFAOYSA-N
XLogP0.71
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[3-(2-fluorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione (CID 77111734) is 4-[3-(2-fluorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[3-(2-fluorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[3-(2-fluorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)C=Cc1ccccc1F.
What is the InChIKey of 4-[3-(2-fluorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione?
The InChIKey is MDUINVNFPYPGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-9-14(20)16-12(18)8-17(9)13(19)7-6-10-4-2-3-5-11(10)15/h2-7,9H,8H2,1H3,(H,16,18,20).
What are the key properties of 4-[3-(2-fluorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione?
4-[3-(2-fluorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione has a molecular weight of 276.27 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluorophenyl)prop-2-enoyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 77111734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).