tert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate

C19H23F3N4O5S — CID 168978860

IUPACtert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cnc3nc(OS(=O)(=O)C(F)(F)F)ccc3c2)CC1
InChIInChI=1S/C19H23F3N4O5S/c1-18(2,3)30-17(27)26-8-6-13(7-9-26)24-14-10-12-4-5-15(25-16(12)23-11-14)31-32(28,29)19(20,21)22/h4-5,10-11,13,24H,6-9H2,1-3H3
InChIKeyAFVRPUWNDGKILN-UHFFFAOYSA-N
MW476.48 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate (PubChem CID 168978860) has the molecular formula C19H23F3N4O5S and a molecular weight of 476.48 g/mol. Its IUPAC name is tert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate
PubChem CID168978860
Molecular FormulaC19H23F3N4O5S
Molecular Weight476.48 g/mol
Exact Mass476.13
IUPAC Nametert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cnc3nc(OS(=O)(=O)C(F)(F)F)ccc3c2)CC1
InChIInChI=1S/C19H23F3N4O5S/c1-18(2,3)30-17(27)26-8-6-13(7-9-26)24-14-10-12-4-5-15(25-16(12)23-11-14)31-32(28,29)19(20,21)22/h4-5,10-11,13,24H,6-9H2,1-3H3
InChIKeyAFVRPUWNDGKILN-UHFFFAOYSA-N
XLogP3.67
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 53.67
H-Bond Donors ≤ 51
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 4-(quinolin-3-ylamino)piperidine-1-carboxylate
CID 67196651
tert-butyl (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate
CID 168978788
tert-butyl 4-[[6-(5-methylsulfonylindol-1-yl)-3-pyridinyl]amino]piperidine-1-carboxylate
CID 86696183
tert-butyl 2-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006403
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211
tert-butyl 4-[3-(trifluoromethylsulfonyloxy)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 23531038
tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate
CID 22100837
tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 89025289
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
tert-butyl 4-(3-methoxyanilino)azepane-1-carboxylate
CID 103980589
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate (CID 168978860) is tert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cnc3nc(OS(=O)(=O)C(F)(F)F)ccc3c2)CC1.
What is the InChIKey of tert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate?
The InChIKey is AFVRPUWNDGKILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O5S/c1-18(2,3)30-17(27)26-8-6-13(7-9-26)24-14-10-12-4-5-15(25-16(12)23-11-14)31-32(28,29)19(20,21)22/h4-5,10-11,13,24H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate has a molecular weight of 476.48 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 168978860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).