(6S)-6-butan-2-yl-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione

C16H21FN2O2 — CID 53299340

IUPAC(6S)-6-butan-2-yl-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione
SMILESCCC(C)C1CNC(=O)C(=O)N1CCc1cccc(F)c1
InChIInChI=1S/C16H21FN2O2/c1-3-11(2)14-10-18-15(20)16(21)19(14)8-7-12-5-4-6-13(17)9-12/h4-6,9,11,14H,3,7-8,10H2,1-2H3,(H,18,20)
InChIKeyKHRPMXCPWXCNDU-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.74
Rot. Bonds5

About (6S)-6-butan-2-yl-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione

(6S)-6-butan-2-yl-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione (PubChem CID 53299340) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is (6S)-6-butan-2-yl-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione.

Molecular Properties

Compound Name(6S)-6-butan-2-yl-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione
PubChem CID53299340
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name(6S)-6-butan-2-yl-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione
SMILESCCC(C)C1CNC(=O)C(=O)N1CCc1cccc(F)c1
InChIInChI=1S/C16H21FN2O2/c1-3-11(2)14-10-18-15(20)16(21)19(14)8-7-12-5-4-6-13(17)9-12/h4-6,9,11,14H,3,7-8,10H2,1-2H3,(H,18,20)
InChIKeyKHRPMXCPWXCNDU-UHFFFAOYSA-N
XLogP1.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (6S)-6-butan-2-yl-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione?
The IUPAC name of (6S)-6-butan-2-yl-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione (CID 53299340) is (6S)-6-butan-2-yl-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione.
What is the SMILES notation for (6S)-6-butan-2-yl-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione?
The canonical SMILES for (6S)-6-butan-2-yl-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione is CCC(C)C1CNC(=O)C(=O)N1CCc1cccc(F)c1.
What is the InChIKey of (6S)-6-butan-2-yl-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione?
The InChIKey is KHRPMXCPWXCNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-3-11(2)14-10-18-15(20)16(21)19(14)8-7-12-5-4-6-13(17)9-12/h4-6,9,11,14H,3,7-8,10H2,1-2H3,(H,18,20).
What are the key properties of (6S)-6-butan-2-yl-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione?
(6S)-6-butan-2-yl-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione has a molecular weight of 292.35 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-butan-2-yl-1-[2-(3-fluorophenyl)ethyl]piperazine-2,3-dione is sourced from PubChem (CID 53299340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).