2,2,2-trifluoroethyl N-[3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propyl]carbamate

C13H20F3N3O4 — CID 95315585

IUPAC2,2,2-trifluoroethyl N-[3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propyl]carbamate
SMILESCC(C)[C@H]1C(=O)NCCN1C(=O)CCNC(=O)OCC(F)(F)F
InChIInChI=1S/C13H20F3N3O4/c1-8(2)10-11(21)17-5-6-19(10)9(20)3-4-18-12(22)23-7-13(14,15)16/h8,10H,3-7H2,1-2H3,(H,17,21)(H,18,22)/t10-/m0/s1
InChIKeyRCAOKKOWCICGRY-JTQLQIEISA-N
MW339.31 g/mol
LogP0.65
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propyl]carbamate

2,2,2-trifluoroethyl N-[3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propyl]carbamate (PubChem CID 95315585) has the molecular formula C13H20F3N3O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propyl]carbamate
PubChem CID95315585
Molecular FormulaC13H20F3N3O4
Molecular Weight339.31 g/mol
Exact Mass339.14
IUPAC Name2,2,2-trifluoroethyl N-[3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propyl]carbamate
SMILESCC(C)[C@H]1C(=O)NCCN1C(=O)CCNC(=O)OCC(F)(F)F
InChIInChI=1S/C13H20F3N3O4/c1-8(2)10-11(21)17-5-6-19(10)9(20)3-4-18-12(22)23-7-13(14,15)16/h8,10H,3-7H2,1-2H3,(H,17,21)(H,18,22)/t10-/m0/s1
InChIKeyRCAOKKOWCICGRY-JTQLQIEISA-N
XLogP0.65
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propyl]carbamate (CID 95315585) is 2,2,2-trifluoroethyl N-[3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propyl]carbamate is CC(C)[C@H]1C(=O)NCCN1C(=O)CCNC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propyl]carbamate?
The InChIKey is RCAOKKOWCICGRY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20F3N3O4/c1-8(2)10-11(21)17-5-6-19(10)9(20)3-4-18-12(22)23-7-13(14,15)16/h8,10H,3-7H2,1-2H3,(H,17,21)(H,18,22)/t10-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl N-[3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propyl]carbamate?
2,2,2-trifluoroethyl N-[3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propyl]carbamate has a molecular weight of 339.31 g/mol, XLogP of 0.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-oxo-3-[(2S)-3-oxo-2-propan-2-ylpiperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 95315585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).