tert-butyl (2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazine-1-carboxylate

C21H28F2N4O2 — CID 171480382

IUPACtert-butyl (2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(c1ccc2nccnc2c1)C(F)F
InChIInChI=1S/C21H28F2N4O2/c1-13-12-27(20(28)29-21(3,4)5)14(2)11-26(13)18(19(22)23)15-6-7-16-17(10-15)25-9-8-24-16/h6-10,13-14,18-19H,11-12H2,1-5H3/t13-,14+,18?/m1/s1
InChIKeyNBQBYUYXGDBBPE-RMAOKOMNSA-N
MW406.48 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl (2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 171480382) has the molecular formula C21H28F2N4O2 and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazine-1-carboxylate
PubChem CID171480382
Molecular FormulaC21H28F2N4O2
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Nametert-butyl (2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(c1ccc2nccnc2c1)C(F)F
InChIInChI=1S/C21H28F2N4O2/c1-13-12-27(20(28)29-21(3,4)5)14(2)11-26(13)18(19(22)23)15-6-7-16-17(10-15)25-9-8-24-16/h6-10,13-14,18-19H,11-12H2,1-5H3/t13-,14+,18?/m1/s1
InChIKeyNBQBYUYXGDBBPE-RMAOKOMNSA-N
XLogP4.27
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazine-1-carboxylate (CID 171480382) is tert-butyl (2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](C)CN1C(c1ccc2nccnc2c1)C(F)F.
What is the InChIKey of tert-butyl (2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is NBQBYUYXGDBBPE-RMAOKOMNSA-N. The full InChI is InChI=1S/C21H28F2N4O2/c1-13-12-27(20(28)29-21(3,4)5)14(2)11-26(13)18(19(22)23)15-6-7-16-17(10-15)25-9-8-24-16/h6-10,13-14,18-19H,11-12H2,1-5H3/t13-,14+,18?/m1/s1.
What are the key properties of tert-butyl (2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-4-(2,2-difluoro-1-quinoxalin-6-ylethyl)-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 171480382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).