4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione

C13H16FN3O2 — CID 66061174

IUPAC4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1ccc(F)cc1[C@@H](C)N
InChIInChI=1S/C13H16FN3O2/c1-7(15)10-5-9(14)3-4-11(10)17-6-12(18)16-13(19)8(17)2/h3-5,7-8H,6,15H2,1-2H3,(H,16,18,19)/t7-,8?/m1/s1
InChIKeyJNYUFGRBFRWAFE-GVHYBUMESA-N
MW265.29 g/mol
LogP0.70
Rot. Bonds2

About 4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione

4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione (PubChem CID 66061174) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione
PubChem CID66061174
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1c1ccc(F)cc1[C@@H](C)N
InChIInChI=1S/C13H16FN3O2/c1-7(15)10-5-9(14)3-4-11(10)17-6-12(18)16-13(19)8(17)2/h3-5,7-8H,6,15H2,1-2H3,(H,16,18,19)/t7-,8?/m1/s1
InChIKeyJNYUFGRBFRWAFE-GVHYBUMESA-N
XLogP0.70
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione (CID 66061174) is 4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione is CC1C(=O)NC(=O)CN1c1ccc(F)cc1[C@@H](C)N.
What is the InChIKey of 4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione?
The InChIKey is JNYUFGRBFRWAFE-GVHYBUMESA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-7(15)10-5-9(14)3-4-11(10)17-6-12(18)16-13(19)8(17)2/h3-5,7-8H,6,15H2,1-2H3,(H,16,18,19)/t7-,8?/m1/s1.
What are the key properties of 4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione?
4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione has a molecular weight of 265.29 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R)-1-aminoethyl]-4-fluorophenyl]-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66061174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).