tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate

C20H25F3N4O5S — CID 168978788

IUPACtert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc3nc(OS(=O)(=O)C(F)(F)F)ccc3c2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H25F3N4O5S/c1-12-10-26(11-13(2)27(12)18(28)31-19(3,4)5)15-8-14-6-7-16(25-17(14)24-9-15)32-33(29,30)20(21,22)23/h6-9,12-13H,10-11H2,1-5H3/t12-,13+
InChIKeyBOMZHQCMFTYIOL-BETUJISGSA-N
MW490.50 g/mol
LogP3.69
Rot. Bonds3

About tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate

tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate (PubChem CID 168978788) has the molecular formula C20H25F3N4O5S and a molecular weight of 490.50 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate
PubChem CID168978788
Molecular FormulaC20H25F3N4O5S
Molecular Weight490.50 g/mol
Exact Mass490.15
IUPAC Nametert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(c2cnc3nc(OS(=O)(=O)C(F)(F)F)ccc3c2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C20H25F3N4O5S/c1-12-10-26(11-13(2)27(12)18(28)31-19(3,4)5)15-8-14-6-7-16(25-17(14)24-9-15)32-33(29,30)20(21,22)23/h6-9,12-13H,10-11H2,1-5H3/t12-,13+
InChIKeyBOMZHQCMFTYIOL-BETUJISGSA-N
XLogP3.69
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-4-[4-chloro-7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate
CID 168978962
tert-butyl (2S,6R)-4-(5,7-dichloro-1,8-naphthyridin-3-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168978957
tert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate
CID 168978860
tert-butyl (2S,6R)-2,6-dimethyl-4-(2-methylpyrimidin-5-yl)piperazine-1-carboxylate
CID 156524124
tert-butyl (2S,6R)-4-(6-amino-3-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
CID 168895169
tert-butyl (2S,6R)-4-[7-[7-fluoro-6-(methoxymethoxy)-2-methylindazol-5-yl]-1,8-naphthyridin-3-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 168978921
tert-butyl 4-(4-tert-butylphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 129258263
tert-butyl 4-(4-amino-3-hydroxyphenyl)-2,6-dimethylpiperazine-1-carboxylate
CID 156708851
tert-butyl 4-(2-amino-1,3-thiazol-5-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 170553810
tert-butyl (2S)-4-[7-(7-fluoro-2-methylindazol-5-yl)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate
CID 168978822
tert-butyl 2-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006403
tert-butyl (2R,6S)-4-(2,4-dichloro-8-methylquinolin-6-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 168977580

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate (CID 168978788) is tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate is C[C@@H]1CN(c2cnc3nc(OS(=O)(=O)C(F)(F)F)ccc3c2)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate?
The InChIKey is BOMZHQCMFTYIOL-BETUJISGSA-N. The full InChI is InChI=1S/C20H25F3N4O5S/c1-12-10-26(11-13(2)27(12)18(28)31-19(3,4)5)15-8-14-6-7-16(25-17(14)24-9-15)32-33(29,30)20(21,22)23/h6-9,12-13H,10-11H2,1-5H3/t12-,13+.
What are the key properties of tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate?
tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate has a molecular weight of 490.50 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 168978788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).