tert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate

C17H25FN2O5S — CID 174847393

IUPACtert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCOS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H25FN2O5S/c1-17(2,3)25-16(21)20-10-8-14(9-11-20)19-12-24-26(22,23)15-6-4-13(18)5-7-15/h4-7,14,19H,8-12H2,1-3H3
InChIKeyRUXXOIOVPVQWGO-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.48
Rot. Bonds5

About tert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate

tert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate (PubChem CID 174847393) has the molecular formula C17H25FN2O5S and a molecular weight of 388.46 g/mol. Its IUPAC name is tert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate
PubChem CID174847393
Molecular FormulaC17H25FN2O5S
Molecular Weight388.46 g/mol
Exact Mass388.15
IUPAC Nametert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NCOS(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C17H25FN2O5S/c1-17(2,3)25-16(21)20-10-8-14(9-11-20)19-12-24-26(22,23)15-6-4-13(18)5-7-15/h4-7,14,19H,8-12H2,1-3H3
InChIKeyRUXXOIOVPVQWGO-UHFFFAOYSA-N
XLogP2.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
tert-butyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]piperidine-1-carboxylate
CID 55984259
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
tert-butyl 4-[[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]amino]piperidine-1-carboxylate
CID 54485837
tert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate
CID 57430429
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868532
tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
CID 129258854
tert-butyl 4-[[1-[(4-fluorophenyl)methyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 169209417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate (CID 174847393) is tert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NCOS(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate?
The InChIKey is RUXXOIOVPVQWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O5S/c1-17(2,3)25-16(21)20-10-8-14(9-11-20)19-12-24-26(22,23)15-6-4-13(18)5-7-15/h4-7,14,19H,8-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate?
tert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 174847393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).