tert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate

C23H31F3N2O6S — CID 87831399

IUPACtert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CC(=O)NC1CCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C23H31F3N2O6S/c1-22(2,3)33-21(30)28-12-5-4-8-16(28)14-20(29)27-19-9-6-7-15-13-17(10-11-18(15)19)34-35(31,32)23(24,25)26/h10-11,13,16,19H,4-9,12,14H2,1-3H3,(H,27,29)/t16-,19?/m0/s1
InChIKeyDDFYPDPJIQECPN-UCFFOFKASA-N
MW520.57 g/mol
LogP4.59
Rot. Bonds5

About tert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 87831399) has the molecular formula C23H31F3N2O6S and a molecular weight of 520.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate
PubChem CID87831399
Molecular FormulaC23H31F3N2O6S
Molecular Weight520.57 g/mol
Exact Mass520.19
IUPAC Nametert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CC(=O)NC1CCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C23H31F3N2O6S/c1-22(2,3)33-21(30)28-12-5-4-8-16(28)14-20(29)27-19-9-6-7-15-13-17(10-11-18(15)19)34-35(31,32)23(24,25)26/h10-11,13,16,19H,4-9,12,14H2,1-3H3,(H,27,29)/t16-,19?/m0/s1
InChIKeyDDFYPDPJIQECPN-UCFFOFKASA-N
XLogP4.59
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 87680149
[(5S)-5-[[2-[(2R)-1-(4-methylphenyl)sulfonyl-3-oxopiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 87680148
N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 18448623
tert-butyl (2S)-2-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
CID 98057049
2-[1-(4-butoxyphenyl)sulfonylpiperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 18448571
N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
CID 11627644
[(5R)-5-[[2-[3-(4-formylphenyl)sulfonylpiperazin-2-yl]acetyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 87921557
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 2-[2-(2,3-difluorophenyl)-2-oxoethyl]azepane-1-carboxylate
CID 114058413
tert-butyl (2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 8927006
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126517039
tert-butyl (2R)-2-(2-hydrazinyl-2-oxoethyl)piperidine-1-carboxylate
CID 126582665

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate (CID 87831399) is tert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1CC(=O)NC1CCCc2cc(OS(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of tert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is DDFYPDPJIQECPN-UCFFOFKASA-N. The full InChI is InChI=1S/C23H31F3N2O6S/c1-22(2,3)33-21(30)28-12-5-4-8-16(28)14-20(29)27-19-9-6-7-15-13-17(10-11-18(15)19)34-35(31,32)23(24,25)26/h10-11,13,16,19H,4-9,12,14H2,1-3H3,(H,27,29)/t16-,19?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 520.57 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[2-oxo-2-[[6-(trifluoromethylsulfonyloxy)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 87831399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).