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

C14H25F3N2O2 — CID 66696101

IUPACtert-butyl (2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1CCC(F)(F)F
InChIInChI=1S/C14H25F3N2O2/c1-10-9-19(12(20)21-13(3,4)5)11(2)8-18(10)7-6-14(15,16)17/h10-11H,6-9H2,1-5H3/t10-,11+/m1/s1
InChIKeyDYYBDJDTGCQAAA-MNOVXSKESA-N
MW310.36 g/mol
LogP3.27
Rot. Bonds2

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

tert-butyl (2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate (PubChem CID 66696101) has the molecular formula C14H25F3N2O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
PubChem CID66696101
Molecular FormulaC14H25F3N2O2
Molecular Weight310.36 g/mol
Exact Mass310.19
IUPAC Nametert-butyl (2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1CCC(F)(F)F
InChIInChI=1S/C14H25F3N2O2/c1-10-9-19(12(20)21-13(3,4)5)11(2)8-18(10)7-6-14(15,16)17/h10-11H,6-9H2,1-5H3/t10-,11+/m1/s1
InChIKeyDYYBDJDTGCQAAA-MNOVXSKESA-N
XLogP3.27
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Piperidinecarboxylic acid, 5-amino-3,3-difluoro-, 1,1-dimethylethyl ester
CID 72207300
Tert-butyl 3-(trifluoromethyl)piperazine-1-carboxylate
CID 66599850
Tert-butyl 4-(carboxy)-3-methylpiperazine-1-carboxylate
CID 22219906
rac-tert-butyl (3R,5S)-4-(carboxy)-3,5-dimethylpiperazine-1-carboxylate
CID 22219933
Tert-butyl 4-(carboxy)-2-methylpiperazine-1-carboxylate
CID 22219949
1,4-Di-tert-butyl 2-methylpiperazine-1,4-dicarboxylate
CID 23078619
tert-Butyl 2-(fluoromethyl)piperazine-1-carboxylate
CID 46738183
Tert-butyl 3-((2,2,2-trifluoroethyl)amino)piperidine-1-carboxylate
CID 61640579
Tert-butyl 3-(difluoromethyl)piperazine-1-carboxylate
CID 67054906
Tert-butyl 3-amino-4,4-difluoropiperidine-1-carboxylate
CID 67373260
Tert-butyl 2-(difluoromethyl)piperazine-1-carboxylate
CID 68402707
Tert-butyl 2-(trifluoromethyl)piperazine-1-carboxylate
CID 72206995

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate (CID 66696101) is tert-butyl (2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1CCC(F)(F)F.
What is the InChIKey of tert-butyl (2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
The InChIKey is DYYBDJDTGCQAAA-MNOVXSKESA-N. The full InChI is InChI=1S/C14H25F3N2O2/c1-10-9-19(12(20)21-13(3,4)5)11(2)8-18(10)7-6-14(15,16)17/h10-11H,6-9H2,1-5H3/t10-,11+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate?
tert-butyl (2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate has a molecular weight of 310.36 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2,5-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate is sourced from PubChem (CID 66696101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).