3-ethyl-4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione

C14H17FN2O3 — CID 79026793

IUPAC3-ethyl-4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ccc([C@H](C)O)cc1F
InChIInChI=1S/C14H17FN2O3/c1-3-11-14(20)16-13(19)7-17(11)12-5-4-9(8(2)18)6-10(12)15/h4-6,8,11,18H,3,7H2,1-2H3,(H,16,19,20)/t8-,11?/m0/s1
InChIKeyPSHCGGCDWVQNQP-YMNIQAILSA-N
MW280.30 g/mol
LogP1.12
Rot. Bonds3

About 3-ethyl-4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione

3-ethyl-4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione (PubChem CID 79026793) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-ethyl-4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3-ethyl-4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione
PubChem CID79026793
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name3-ethyl-4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione
SMILESCCC1C(=O)NC(=O)CN1c1ccc([C@H](C)O)cc1F
InChIInChI=1S/C14H17FN2O3/c1-3-11-14(20)16-13(19)7-17(11)12-5-4-9(8(2)18)6-10(12)15/h4-6,8,11,18H,3,7H2,1-2H3,(H,16,19,20)/t8-,11?/m0/s1
InChIKeyPSHCGGCDWVQNQP-YMNIQAILSA-N
XLogP1.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione?
The IUPAC name of 3-ethyl-4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione (CID 79026793) is 3-ethyl-4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione.
What is the SMILES notation for 3-ethyl-4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione?
The canonical SMILES for 3-ethyl-4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione is CCC1C(=O)NC(=O)CN1c1ccc([C@H](C)O)cc1F.
What is the InChIKey of 3-ethyl-4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione?
The InChIKey is PSHCGGCDWVQNQP-YMNIQAILSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-3-11-14(20)16-13(19)7-17(11)12-5-4-9(8(2)18)6-10(12)15/h4-6,8,11,18H,3,7H2,1-2H3,(H,16,19,20)/t8-,11?/m0/s1.
What are the key properties of 3-ethyl-4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione?
3-ethyl-4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione has a molecular weight of 280.30 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-2,6-dione is sourced from PubChem (CID 79026793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).