tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid

C12H21F3N2O4 — CID 162310841

IUPACtert-butyl (3R)-3-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H20N2O2.C2HF3O2/c1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;3-2(4,5)1(6)7/h8,11H,5-7H2,1-4H3;(H,6,7)/t8-;/m1./s1
InChIKeyUITWTWPZTVMSNM-DDWIOCJRSA-N
MW314.30 g/mol
LogP1.85
Rot. Bonds

About tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 162310841) has the molecular formula C12H21F3N2O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (3R)-3-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID162310841
Molecular FormulaC12H21F3N2O4
Molecular Weight314.30 g/mol
Exact Mass314.15
IUPAC Nametert-butyl (3R)-3-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H20N2O2.C2HF3O2/c1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;3-2(4,5)1(6)7/h8,11H,5-7H2,1-4H3;(H,6,7)/t8-;/m1./s1
InChIKeyUITWTWPZTVMSNM-DDWIOCJRSA-N
XLogP1.85
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
1-Boc-piperazine acetate
CID 21899479
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
Tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate
CID 84707228
1-Piperidinecarboxylic acid, 3-amino-4,4-difluoro-, 1,1-dimethylethyl ester, (3S)-
CID 98010166
Tert-butyl 2-(trifluoromethyl)piperazine-1-carboxylate hydrochloride
CID 165999852

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 162310841) is tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is UITWTWPZTVMSNM-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H20N2O2.C2HF3O2/c1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;3-2(4,5)1(6)7/h8,11H,5-7H2,1-4H3;(H,6,7)/t8-;/m1./s1.
What are the key properties of tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 314.30 g/mol, XLogP of 1.85, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-methylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162310841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).