tert-butyl (2S)-4-[4-chloro-7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate

C19H22ClF3N4O5S — CID 168978962

IUPACtert-butyl (2S)-4-[4-chloro-7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2cnc3nc(OS(=O)(=O)C(F)(F)F)ccc3c2Cl)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22ClF3N4O5S/c1-11-10-26(7-8-27(11)17(28)31-18(2,3)4)13-9-24-16-12(15(13)20)5-6-14(25-16)32-33(29,30)19(21,22)23/h5-6,9,11H,7-8,10H2,1-4H3/t11-/m0/s1
InChIKeyMQDADUBAXWMMGX-NSHDSACASA-N
MW510.92 g/mol
LogP3.96
Rot. Bonds3

About tert-butyl (2S)-4-[4-chloro-7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[4-chloro-7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 168978962) has the molecular formula C19H22ClF3N4O5S and a molecular weight of 510.92 g/mol. Its IUPAC name is tert-butyl (2S)-4-[4-chloro-7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[4-chloro-7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate
PubChem CID168978962
Molecular FormulaC19H22ClF3N4O5S
Molecular Weight510.92 g/mol
Exact Mass510.10
IUPAC Nametert-butyl (2S)-4-[4-chloro-7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(c2cnc3nc(OS(=O)(=O)C(F)(F)F)ccc3c2Cl)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22ClF3N4O5S/c1-11-10-26(7-8-27(11)17(28)31-18(2,3)4)13-9-24-16-12(15(13)20)5-6-14(25-16)32-33(29,30)19(21,22)23/h5-6,9,11H,7-8,10H2,1-4H3/t11-/m0/s1
InChIKeyMQDADUBAXWMMGX-NSHDSACASA-N
XLogP3.96
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.92
LogP ≤ 53.96
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 (2R,6S)-2,6-dimethyl-4-[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]piperazine-1-carboxylate
CID 168978788
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
tert-butyl (2S)-4-(2-chloro-3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 131996968
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl (2R)-4-(6-methoxypyrazin-2-yl)-2-methylpiperazine-1-carboxylate
CID 70278173
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl 2-methyl-4-quinolin-8-ylpiperazine-1-carboxylate
CID 156557842
tert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate
CID 168978860
tert-butyl (2R)-4-(2-tert-butylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499466
tert-butyl (2R)-4-[2-chloro-4-[(1-methyltriazol-4-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
CID 118494630
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[4-chloro-7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[4-chloro-7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate (CID 168978962) is tert-butyl (2S)-4-[4-chloro-7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[4-chloro-7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[4-chloro-7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(c2cnc3nc(OS(=O)(=O)C(F)(F)F)ccc3c2Cl)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[4-chloro-7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is MQDADUBAXWMMGX-NSHDSACASA-N. The full InChI is InChI=1S/C19H22ClF3N4O5S/c1-11-10-26(7-8-27(11)17(28)31-18(2,3)4)13-9-24-16-12(15(13)20)5-6-14(25-16)32-33(29,30)19(21,22)23/h5-6,9,11H,7-8,10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[4-chloro-7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[4-chloro-7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 510.92 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[4-chloro-7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 168978962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).