3-tert-butyl-1-[(4-fluoro-2-methylphenyl)methyl]piperazine-2,5-dione

C16H21FN2O2 — CID 114349681

IUPAC3-tert-butyl-1-[(4-fluoro-2-methylphenyl)methyl]piperazine-2,5-dione
SMILESCc1cc(F)ccc1CN1CC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C16H21FN2O2/c1-10-7-12(17)6-5-11(10)8-19-9-13(20)18-14(15(19)21)16(2,3)4/h5-7,14H,8-9H2,1-4H3,(H,18,20)
InChIKeyZTBIEKCUCXUMEJ-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.01
Rot. Bonds2

About 3-tert-butyl-1-[(4-fluoro-2-methylphenyl)methyl]piperazine-2,5-dione

3-tert-butyl-1-[(4-fluoro-2-methylphenyl)methyl]piperazine-2,5-dione (PubChem CID 114349681) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-tert-butyl-1-[(4-fluoro-2-methylphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-1-[(4-fluoro-2-methylphenyl)methyl]piperazine-2,5-dione
PubChem CID114349681
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name3-tert-butyl-1-[(4-fluoro-2-methylphenyl)methyl]piperazine-2,5-dione
SMILESCc1cc(F)ccc1CN1CC(=O)NC(C(C)(C)C)C1=O
InChIInChI=1S/C16H21FN2O2/c1-10-7-12(17)6-5-11(10)8-19-9-13(20)18-14(15(19)21)16(2,3)4/h5-7,14H,8-9H2,1-4H3,(H,18,20)
InChIKeyZTBIEKCUCXUMEJ-UHFFFAOYSA-N
XLogP2.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(4-fluoro-2-methylphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-1-[(4-fluoro-2-methylphenyl)methyl]piperazine-2,5-dione (CID 114349681) is 3-tert-butyl-1-[(4-fluoro-2-methylphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-1-[(4-fluoro-2-methylphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-1-[(4-fluoro-2-methylphenyl)methyl]piperazine-2,5-dione is Cc1cc(F)ccc1CN1CC(=O)NC(C(C)(C)C)C1=O.
What is the InChIKey of 3-tert-butyl-1-[(4-fluoro-2-methylphenyl)methyl]piperazine-2,5-dione?
The InChIKey is ZTBIEKCUCXUMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-10-7-12(17)6-5-11(10)8-19-9-13(20)18-14(15(19)21)16(2,3)4/h5-7,14H,8-9H2,1-4H3,(H,18,20).
What are the key properties of 3-tert-butyl-1-[(4-fluoro-2-methylphenyl)methyl]piperazine-2,5-dione?
3-tert-butyl-1-[(4-fluoro-2-methylphenyl)methyl]piperazine-2,5-dione has a molecular weight of 292.35 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(4-fluoro-2-methylphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 114349681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).