tert-butyl [(3S,4S)-3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidin-1-yl] carbonate

C29H33NO5S — CID 90254850

IUPACtert-butyl [(3S,4S)-3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CC[C@H](c2ccccc2)[C@@H](c2cccc(-c3cccc(S(C)(=O)=O)c3)c2)C1
InChIInChI=1S/C29H33NO5S/c1-29(2,3)34-28(31)35-30-17-16-26(21-10-6-5-7-11-21)27(20-30)24-14-8-12-22(18-24)23-13-9-15-25(19-23)36(4,32)33/h5-15,18-19,26-27H,16-17,20H2,1-4H3/t26-,27-/m1/s1
InChIKeyOFKQGAXGGFWTLZ-KAYWLYCHSA-N
MW507.65 g/mol
LogP6.20
Rot. Bonds5

About tert-butyl [(3S,4S)-3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidin-1-yl] carbonate

tert-butyl [(3S,4S)-3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidin-1-yl] carbonate (PubChem CID 90254850) has the molecular formula C29H33NO5S and a molecular weight of 507.65 g/mol. Its IUPAC name is tert-butyl [(3S,4S)-3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidin-1-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3S,4S)-3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidin-1-yl] carbonate
PubChem CID90254850
Molecular FormulaC29H33NO5S
Molecular Weight507.65 g/mol
Exact Mass507.21
IUPAC Nametert-butyl [(3S,4S)-3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidin-1-yl] carbonate
SMILESCC(C)(C)OC(=O)ON1CC[C@H](c2ccccc2)[C@@H](c2cccc(-c3cccc(S(C)(=O)=O)c3)c2)C1
InChIInChI=1S/C29H33NO5S/c1-29(2,3)34-28(31)35-30-17-16-26(21-10-6-5-7-11-21)27(20-30)24-14-8-12-22(18-24)23-13-9-15-25(19-23)36(4,32)33/h5-15,18-19,26-27H,16-17,20H2,1-4H3/t26-,27-/m1/s1
InChIKeyOFKQGAXGGFWTLZ-KAYWLYCHSA-N
XLogP6.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate
CID 67000291
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl (3R,4R)-3-(phenylmethoxycarbonylamino)-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 67330754
tert-butyl (4R,5S)-5-[3-(2,5-dimethylphenyl)phenyl]-2-oxo-4-phenylpiperidine-1-carboxylate
CID 67000991
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
3-(benzenesulfonyl)-6-[3-(3-methylsulfonylphenyl)phenyl]-1-phenylpiperazin-2-one
CID 67001095
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 120746465
tert-butyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461347
tert-butyl (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3S,4S)-3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidin-1-yl] carbonate?
The IUPAC name of tert-butyl [(3S,4S)-3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidin-1-yl] carbonate (CID 90254850) is tert-butyl [(3S,4S)-3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidin-1-yl] carbonate.
What is the SMILES notation for tert-butyl [(3S,4S)-3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidin-1-yl] carbonate?
The canonical SMILES for tert-butyl [(3S,4S)-3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidin-1-yl] carbonate is CC(C)(C)OC(=O)ON1CC[C@H](c2ccccc2)[C@@H](c2cccc(-c3cccc(S(C)(=O)=O)c3)c2)C1.
What is the InChIKey of tert-butyl [(3S,4S)-3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidin-1-yl] carbonate?
The InChIKey is OFKQGAXGGFWTLZ-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H33NO5S/c1-29(2,3)34-28(31)35-30-17-16-26(21-10-6-5-7-11-21)27(20-30)24-14-8-12-22(18-24)23-13-9-15-25(19-23)36(4,32)33/h5-15,18-19,26-27H,16-17,20H2,1-4H3/t26-,27-/m1/s1.
What are the key properties of tert-butyl [(3S,4S)-3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidin-1-yl] carbonate?
tert-butyl [(3S,4S)-3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidin-1-yl] carbonate has a molecular weight of 507.65 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3S,4S)-3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidin-1-yl] carbonate is sourced from PubChem (CID 90254850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).