tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate

C29H33NO4S — CID 67000291

IUPACtert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2)C(c2cccc(-c3cccc(S(C)(=O)=O)c3)c2)C1
InChIInChI=1S/C29H33NO4S/c1-29(2,3)34-28(31)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)35(4,32)33/h5-15,18-19,26-27H,16-17,20H2,1-4H3
InChIKeyUOONRKNFZYVFQQ-UHFFFAOYSA-N
MW491.65 g/mol
LogP6.27
Rot. Bonds4

About tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate

tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 67000291) has the molecular formula C29H33NO4S and a molecular weight of 491.65 g/mol. Its IUPAC name is tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate
PubChem CID67000291
Molecular FormulaC29H33NO4S
Molecular Weight491.65 g/mol
Exact Mass491.21
IUPAC Nametert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccccc2)C(c2cccc(-c3cccc(S(C)(=O)=O)c3)c2)C1
InChIInChI=1S/C29H33NO4S/c1-29(2,3)34-28(31)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)35(4,32)33/h5-15,18-19,26-27H,16-17,20H2,1-4H3
InChIKeyUOONRKNFZYVFQQ-UHFFFAOYSA-N
XLogP6.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl [(3S,4S)-3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidin-1-yl] carbonate
CID 90254850
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 (3R,4S)-3-amino-4-(3-methylphenyl)piperidine-1-carboxylate
CID 39872174
tert-butyl (3R,4R)-3-methoxy-4-(3-methylphenyl)piperidine-1-carboxylate
CID 70239687
(3R,4S)-4-(3-methoxy-5-phenylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 58005841
tert-butyl 3-[3-(3-phenylphenyl)prop-2-enoyl]pyrrolidine-1-carboxylate
CID 175146668
tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
CID 99943446
tert-butyl 3-phenyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 134278871
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(4-phenylphenyl)piperidine-1,3-dicarboxylate
CID 68542237

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate (CID 67000291) is tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccccc2)C(c2cccc(-c3cccc(S(C)(=O)=O)c3)c2)C1.
What is the InChIKey of tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is UOONRKNFZYVFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4S/c1-29(2,3)34-28(31)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)35(4,32)33/h5-15,18-19,26-27H,16-17,20H2,1-4H3.
What are the key properties of tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate?
tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 491.65 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(3-methylsulfonylphenyl)phenyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 67000291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).