tert-butyl 2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate

C16H27F3N2O3 — CID 56990549

IUPACtert-butyl 2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
SMILESCCCCC1CN(CCC(F)(F)F)C(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27F3N2O3/c1-5-6-7-12-10-20(9-8-16(17,18)19)13(22)11-21(12)14(23)24-15(2,3)4/h12H,5-11H2,1-4H3
InChIKeyWCDJAVCBLVFHQL-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.58
Rot. Bonds5

About tert-butyl 2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate

tert-butyl 2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate (PubChem CID 56990549) has the molecular formula C16H27F3N2O3 and a molecular weight of 352.40 g/mol. Its IUPAC name is tert-butyl 2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
PubChem CID56990549
Molecular FormulaC16H27F3N2O3
Molecular Weight352.40 g/mol
Exact Mass352.20
IUPAC Nametert-butyl 2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
SMILESCCCCC1CN(CCC(F)(F)F)C(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27F3N2O3/c1-5-6-7-12-10-20(9-8-16(17,18)19)13(22)11-21(12)14(23)24-15(2,3)4/h12H,5-11H2,1-4H3
InChIKeyWCDJAVCBLVFHQL-UHFFFAOYSA-N
XLogP3.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate (CID 56990549) is tert-butyl 2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate is CCCCC1CN(CCC(F)(F)F)C(=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
The InChIKey is WCDJAVCBLVFHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N2O3/c1-5-6-7-12-10-20(9-8-16(17,18)19)13(22)11-21(12)14(23)24-15(2,3)4/h12H,5-11H2,1-4H3.
What are the key properties of tert-butyl 2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
tert-butyl 2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate has a molecular weight of 352.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate is sourced from PubChem (CID 56990549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).