(6R)-1-[2-(3-fluorophenyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione

C14H17FN2O3 — CID 16745890

IUPAC(6R)-1-[2-(3-fluorophenyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione
SMILESCC(O)[C@H]1CNC(=O)C(=O)N1CCc1cccc(F)c1
InChIInChI=1S/C14H17FN2O3/c1-9(18)12-8-16-13(19)14(20)17(12)6-5-10-3-2-4-11(15)7-10/h2-4,7,9,12,18H,5-6,8H2,1H3,(H,16,19)/t9?,12-/m1/s1
InChIKeyMLCLNPSVPQSXJM-FFFFSGIJSA-N
MW280.30 g/mol
LogP0.08
Rot. Bonds4

About (6R)-1-[2-(3-fluorophenyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione

(6R)-1-[2-(3-fluorophenyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione (PubChem CID 16745890) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is (6R)-1-[2-(3-fluorophenyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione.

Molecular Properties

Compound Name(6R)-1-[2-(3-fluorophenyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione
PubChem CID16745890
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name(6R)-1-[2-(3-fluorophenyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione
SMILESCC(O)[C@H]1CNC(=O)C(=O)N1CCc1cccc(F)c1
InChIInChI=1S/C14H17FN2O3/c1-9(18)12-8-16-13(19)14(20)17(12)6-5-10-3-2-4-11(15)7-10/h2-4,7,9,12,18H,5-6,8H2,1H3,(H,16,19)/t9?,12-/m1/s1
InChIKeyMLCLNPSVPQSXJM-FFFFSGIJSA-N
XLogP0.08
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[2-(3-fluorophenyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione?
The IUPAC name of (6R)-1-[2-(3-fluorophenyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione (CID 16745890) is (6R)-1-[2-(3-fluorophenyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione.
What is the SMILES notation for (6R)-1-[2-(3-fluorophenyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione?
The canonical SMILES for (6R)-1-[2-(3-fluorophenyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione is CC(O)[C@H]1CNC(=O)C(=O)N1CCc1cccc(F)c1.
What is the InChIKey of (6R)-1-[2-(3-fluorophenyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione?
The InChIKey is MLCLNPSVPQSXJM-FFFFSGIJSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-9(18)12-8-16-13(19)14(20)17(12)6-5-10-3-2-4-11(15)7-10/h2-4,7,9,12,18H,5-6,8H2,1H3,(H,16,19)/t9?,12-/m1/s1.
What are the key properties of (6R)-1-[2-(3-fluorophenyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione?
(6R)-1-[2-(3-fluorophenyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione has a molecular weight of 280.30 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[2-(3-fluorophenyl)ethyl]-6-(1-hydroxyethyl)piperazine-2,3-dione is sourced from PubChem (CID 16745890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).