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

C31H67F3N6O6S3 — CID 157240515

IUPACtert-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
SMILESCCN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.CCN1CCNC[C@@H]1C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.O=C(O)C(F)(F)F.S.S.S
InChIInChI=1S/C12H24N2O2.C10H20N2O2.C7H16N2.C2HF3O2.3H2S/c1-6-13-7-8-14(9-10(13)2)11(15)16-12(3,4)5;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-3-9-5-4-8-6-7(9)2;3-2(4,5)1(6)7;;;/h10H,6-9H2,1-5H3;8,11H,5-7H2,1-4H3;7-8H,3-6H2,1-2H3;(H,6,7);3*1H2/t10-;8-;7-;;;;/m000..../s1
InChIKeyWOLOHKDJPMUWHC-SDZGVSMBSA-N
MW773.11 g/mol
LogP4.43
Rot. Bonds2

About 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

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 (PubChem CID 157240515) has the molecular formula C31H67F3N6O6S3 and a molecular weight of 773.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID157240515
Molecular FormulaC31H67F3N6O6S3
Molecular Weight773.11 g/mol
Exact Mass772.42
IUPAC Nametert-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
SMILESCCN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.CCN1CCNC[C@@H]1C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.O=C(O)C(F)(F)F.S.S.S
InChIInChI=1S/C12H24N2O2.C10H20N2O2.C7H16N2.C2HF3O2.3H2S/c1-6-13-7-8-14(9-10(13)2)11(15)16-12(3,4)5;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-3-9-5-4-8-6-7(9)2;3-2(4,5)1(6)7;;;/h10H,6-9H2,1-5H3;8,11H,5-7H2,1-4H3;7-8H,3-6H2,1-2H3;(H,6,7);3*1H2/t10-;8-;7-;;;;/m000..../s1
InChIKeyWOLOHKDJPMUWHC-SDZGVSMBSA-N
XLogP4.43
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.11
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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 (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
tert-butyl N-methyl-N-(2-piperidin-1-ylethyl)carbamate;N-methyl-2-piperidin-1-ylethanamine;2,2,2-trifluoroacetic acid
CID 160533765
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
Tert-butyl piperazine-1-carboxylate;1-(2-fluoroethyl)piperazine;bis(2,2,2-trifluoroacetic acid)
CID 161197198
tert-butyl (3R)-3-acetamidopiperidine-1-carboxylate;N-[(3R)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid
CID 163787346
tert-butyl (3S)-3-acetamidopiperidine-1-carboxylate;N-[(3S)-piperidin-3-yl]acetamide;2,2,2-trifluoroacetic acid
CID 163787347
tert-butyl (2R)-4-(2,2-difluoroethyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2R)-2-methylpiperazine-1-carboxylate
CID 175810499

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.CCN1CCNC[C@@H]1C.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.O=C(O)C(F)(F)F.S.S.S.
What is the InChIKey of 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?
The InChIKey is WOLOHKDJPMUWHC-SDZGVSMBSA-N. The full InChI is InChI=1S/C12H24N2O2.C10H20N2O2.C7H16N2.C2HF3O2.3H2S/c1-6-13-7-8-14(9-10(13)2)11(15)16-12(3,4)5;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-3-9-5-4-8-6-7(9)2;3-2(4,5)1(6)7;;;/h10H,6-9H2,1-5H3;8,11H,5-7H2,1-4H3;7-8H,3-6H2,1-2H3;(H,6,7);3*1H2/t10-;8-;7-;;;;/m000..../s1.
What are the key properties of 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?
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 has a molecular weight of 773.11 g/mol, XLogP of 4.43, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157240515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).