tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine

C38H77F3N8O6 — CID 160606435

IUPACtert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1C.C[C@@H]1CNC[C@H](C)N1.C[C@@H]1CNC[C@H](C)N1C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H24N2O2.C11H22N2O2.C7H16N2.C6H14N2.C2HF3O2/c1-9-7-14(8-10(2)13(9)6)11(15)16-12(3,4)5;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-6-4-8-5-7(2)9(6)3;1-5-3-7-4-6(2)8-5;3-2(4,5)1(6)7/h9-10H,7-8H2,1-6H3;8-9,12H,6-7H2,1-5H3;6-8H,4-5H2,1-3H3;5-8H,3-4H2,1-2H3;(H,6,7)/t9-,10+;8-,9+;6-,7+;5-,6+;
InChIKeyOHQTXWVTIOGQJS-VLOARLKQSA-N
MW799.08 g/mol
LogP4.44
Rot. Bonds

About tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine

tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine (PubChem CID 160606435) has the molecular formula C38H77F3N8O6 and a molecular weight of 799.08 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine.

Molecular Properties

Compound Nametert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine
PubChem CID160606435
Molecular FormulaC38H77F3N8O6
Molecular Weight799.08 g/mol
Exact Mass798.59
IUPAC Nametert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1C.C[C@@H]1CNC[C@H](C)N1.C[C@@H]1CNC[C@H](C)N1C.O=C(O)C(F)(F)F
InChIInChI=1S/C12H24N2O2.C11H22N2O2.C7H16N2.C6H14N2.C2HF3O2/c1-9-7-14(8-10(2)13(9)6)11(15)16-12(3,4)5;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-6-4-8-5-7(2)9(6)3;1-5-3-7-4-6(2)8-5;3-2(4,5)1(6)7/h9-10H,7-8H2,1-6H3;8-9,12H,6-7H2,1-5H3;6-8H,4-5H2,1-3H3;5-8H,3-4H2,1-2H3;(H,6,7)/t9-,10+;8-,9+;6-,7+;5-,6+;
InChIKeyOHQTXWVTIOGQJS-VLOARLKQSA-N
XLogP4.44
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.08
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-methyl-N-(2-morpholin-4-ylethyl)carbamate;tert-butyl N-(2-morpholin-4-ylethyl)carbamate;N-methyl-2-morpholin-4-ylethanamine;2-morpholin-4-ylethanamine;2,2,2-trifluoroacetic acid
CID 157136200
tert-butyl (3S)-4-ethyl-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1-ethyl-2-methylpiperazine;sulfane;2,2,2-trifluoroacetic acid
CID 157240515
Tert-butyl 4-(oxan-4-yl)piperazine-1-carboxylate;1-(oxan-4-yl)piperazine;2,2,2-trifluoroacetic acid
CID 157340315
tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;tert-butyl N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid
CID 158545492
Tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine
CID 158571516
Tert-butyl 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid
CID 158595437
tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine
CID 160266225
Tert-butyl 3,4,5-trimethylpiperazine-1-carboxylate;2,2,2-trifluoroacetic acid;1,2,6-trimethylpiperazine
CID 160266226
tert-butyl (3S)-3,4-dimethylpiperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;(2S)-1,2-dimethylpiperazine;sulfane;2,2,2-trifluoroacetic acid
CID 160321751

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine?
The IUPAC name of tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine (CID 160606435) is tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine.
What is the SMILES notation for tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine?
The canonical SMILES for tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1C.C[C@@H]1CNC[C@H](C)N1.C[C@@H]1CNC[C@H](C)N1C.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine?
The InChIKey is OHQTXWVTIOGQJS-VLOARLKQSA-N. The full InChI is InChI=1S/C12H24N2O2.C11H22N2O2.C7H16N2.C6H14N2.C2HF3O2/c1-9-7-14(8-10(2)13(9)6)11(15)16-12(3,4)5;1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-6-4-8-5-7(2)9(6)3;1-5-3-7-4-6(2)8-5;3-2(4,5)1(6)7/h9-10H,7-8H2,1-6H3;8-9,12H,6-7H2,1-5H3;6-8H,4-5H2,1-3H3;5-8H,3-4H2,1-2H3;(H,6,7)/t9-,10+;8-,9+;6-,7+;5-,6+;.
What are the key properties of tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine?
tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine has a molecular weight of 799.08 g/mol, XLogP of 4.44, 0 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;tert-butyl (3S,5R)-3,4,5-trimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine;2,2,2-trifluoroacetic acid;(2S,6R)-1,2,6-trimethylpiperazine is sourced from PubChem (CID 160606435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).