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

C14H18FN3O2 — CID 79026800

IUPAC4-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ccc([C@@H](C)N)cc1F
InChIInChI=1S/C14H18FN3O2/c1-3-11-14(20)17-13(19)7-18(11)12-5-4-9(8(2)16)6-10(12)15/h4-6,8,11H,3,7,16H2,1-2H3,(H,17,19,20)/t8-,11?/m1/s1
InChIKeyKKNXOZRUKKQUCS-RZZZFEHKSA-N
MW279.31 g/mol
LogP1.09
Rot. Bonds3

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

4-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-ethylpiperazine-2,6-dione (PubChem CID 79026800) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-ethylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-ethylpiperazine-2,6-dione
PubChem CID79026800
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name4-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-ethylpiperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ccc([C@@H](C)N)cc1F
InChIInChI=1S/C14H18FN3O2/c1-3-11-14(20)17-13(19)7-18(11)12-5-4-9(8(2)16)6-10(12)15/h4-6,8,11H,3,7,16H2,1-2H3,(H,17,19,20)/t8-,11?/m1/s1
InChIKeyKKNXOZRUKKQUCS-RZZZFEHKSA-N
XLogP1.09
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.09
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-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-ethylpiperazine-2,6-dione?
The IUPAC name of 4-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-ethylpiperazine-2,6-dione (CID 79026800) is 4-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-ethylpiperazine-2,6-dione.
What is the SMILES notation for 4-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-ethylpiperazine-2,6-dione?
The canonical SMILES for 4-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-ethylpiperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1ccc([C@@H](C)N)cc1F.
What is the InChIKey of 4-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-ethylpiperazine-2,6-dione?
The InChIKey is KKNXOZRUKKQUCS-RZZZFEHKSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-3-11-14(20)17-13(19)7-18(11)12-5-4-9(8(2)16)6-10(12)15/h4-6,8,11H,3,7,16H2,1-2H3,(H,17,19,20)/t8-,11?/m1/s1.
What are the key properties of 4-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-ethylpiperazine-2,6-dione?
4-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-ethylpiperazine-2,6-dione has a molecular weight of 279.31 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-aminoethyl]-2-fluorophenyl]-3-ethylpiperazine-2,6-dione is sourced from PubChem (CID 79026800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).