tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate

C26H34FNO5S — CID 18794731

IUPACtert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCC(c2ccccc2)C2(F)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C26H34FNO5S/c1-20-10-12-22(13-11-20)34(30,31)32-19-14-23(21-8-6-5-7-9-21)26(27)15-17-28(18-16-26)24(29)33-25(2,3)4/h5-13,23H,14-19H2,1-4H3
InChIKeyUWUJGYCJSJGVOJ-UHFFFAOYSA-N
MW491.63 g/mol
LogP5.61
Rot. Bonds7

About tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate

tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate (PubChem CID 18794731) has the molecular formula C26H34FNO5S and a molecular weight of 491.63 g/mol. Its IUPAC name is tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate
PubChem CID18794731
Molecular FormulaC26H34FNO5S
Molecular Weight491.63 g/mol
Exact Mass491.21
IUPAC Nametert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OCCC(c2ccccc2)C2(F)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C26H34FNO5S/c1-20-10-12-22(13-11-20)34(30,31)32-19-14-23(21-8-6-5-7-9-21)26(27)15-17-28(18-16-26)24(29)33-25(2,3)4/h5-13,23H,14-19H2,1-4H3
InChIKeyUWUJGYCJSJGVOJ-UHFFFAOYSA-N
XLogP5.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate
CID 18794750
tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
CID 123934090
tert-butyl 3-fluoro-3-[(4-methylphenyl)sulfonyloxymethyl]azetidine-1-carboxylate
CID 129250649
tert-butyl 3-methoxy-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171593022
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl (4Z)-4-(4-methylphenyl)sulfonyloxyiminospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 86660255
tert-butyl 4-[(4-methylphenyl)sulfonyliminomethyl]piperazine-1-carboxylate
CID 175856555
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 4-(2-amino-2-oxoethyl)-4-phenylpiperidine-1-carboxylate;toluene
CID 143255426
tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate
CID 91538126
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate (CID 18794731) is tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)OCCC(c2ccccc2)C2(F)CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate?
The InChIKey is UWUJGYCJSJGVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO5S/c1-20-10-12-22(13-11-20)34(30,31)32-19-14-23(21-8-6-5-7-9-21)26(27)15-17-28(18-16-26)24(29)33-25(2,3)4/h5-13,23H,14-19H2,1-4H3.
What are the key properties of tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate?
tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate has a molecular weight of 491.63 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate is sourced from PubChem (CID 18794731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).