tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate

C16H23FN2O5S — CID 166132844

IUPACtert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2cccc(OS(=O)(=O)F)c2)C1
InChIInChI=1S/C16H23FN2O5S/c1-16(2,3)23-15(20)19-9-5-7-13(11-19)18-12-6-4-8-14(10-12)24-25(17,21)22/h4,6,8,10,13,18H,5,7,9,11H2,1-3H3/t13-/m1/s1
InChIKeyXTFLNMJZXUJYKS-CYBMUJFWSA-N
MW374.43 g/mol
LogP3.09
Rot. Bonds4

About tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate

tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate (PubChem CID 166132844) has the molecular formula C16H23FN2O5S and a molecular weight of 374.43 g/mol. Its IUPAC name is tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate
PubChem CID166132844
Molecular FormulaC16H23FN2O5S
Molecular Weight374.43 g/mol
Exact Mass374.13
IUPAC Nametert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2cccc(OS(=O)(=O)F)c2)C1
InChIInChI=1S/C16H23FN2O5S/c1-16(2,3)23-15(20)19-9-5-7-13(11-19)18-12-6-4-8-14(10-12)24-25(17,21)22/h4,6,8,10,13,18H,5,7,9,11H2,1-3H3/t13-/m1/s1
InChIKeyXTFLNMJZXUJYKS-CYBMUJFWSA-N
XLogP3.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 4-(3-methoxyanilino)azepane-1-carboxylate
CID 103980589
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
methyl 2-[4-(3-fluorophenoxy)phenoxy]-5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]pyridine-3-carboxylate
CID 118043269
tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate
CID 107572267
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 3-[(2-fluoro-3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 146123551
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
tert-butyl 3-[(3-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 24535934

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate (CID 166132844) is tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2cccc(OS(=O)(=O)F)c2)C1.
What is the InChIKey of tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate?
The InChIKey is XTFLNMJZXUJYKS-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23FN2O5S/c1-16(2,3)23-15(20)19-9-5-7-13(11-19)18-12-6-4-8-14(10-12)24-25(17,21)22/h4,6,8,10,13,18H,5,7,9,11H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate?
tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate has a molecular weight of 374.43 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate is sourced from PubChem (CID 166132844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).