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

C16H27F3N2O3 — CID 67597530

IUPACtert-butyl (2S)-2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
SMILESCCCC[C@H]1CN(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/t12-/m0/s1
InChIKeyWCDJAVCBLVFHQL-LBPRGKRZSA-N
MW352.40 g/mol
LogP3.58
Rot. Bonds5

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

tert-butyl (2S)-2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate (PubChem CID 67597530) has the molecular formula C16H27F3N2O3 and a molecular weight of 352.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
PubChem CID67597530
Molecular FormulaC16H27F3N2O3
Molecular Weight352.40 g/mol
Exact Mass352.20
IUPAC Nametert-butyl (2S)-2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
SMILESCCCC[C@H]1CN(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/t12-/m0/s1
InChIKeyWCDJAVCBLVFHQL-LBPRGKRZSA-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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Related Compounds

Tert-butyl 3-oxo-2-(trifluoromethyl)piperidine-1-carboxylate
CID 155970459
Tert-butyl 2-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carboxylate
CID 18752974
tert-butyl (2R)-2-[methyl(2,2,2-trifluoroethyl)carbamoyl]piperidine-1-carboxylate
CID 20610855
tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(trifluoromethyl)carbamate
CID 21060516
tert-Butyl 3-(2,2,2-trifluoroacetyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 21904733
Tert-butyl 3-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 22507591
Tert-butyl 2-methyl-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylate
CID 22507593
Tert-butyl 2-[(trifluoroacetamido)methyl]piperidine-1-carboxylate
CID 23450126
tert-Butyl (3S)-3-(2,2,2-trifluoroacetamido)piperidine-1-carboxylate
CID 45158813
tert-butyl (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 49069691
Tert-butyl 3-(2,2,2-trifluoroacetamido)piperidine-1-carboxylate
CID 49759119
Tert-butyl 2-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
CID 53887779

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate (CID 67597530) is tert-butyl (2S)-2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate is CCCC[C@H]1CN(CCC(F)(F)F)C(=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
The InChIKey is WCDJAVCBLVFHQL-LBPRGKRZSA-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/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
tert-butyl (2S)-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 (2S)-2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate is sourced from PubChem (CID 67597530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).