[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate

C29H39NO5S — CID 11214453

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](O)C[C@H]2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C29H39NO5S/c1-20-10-13-24(14-11-20)36(33,34)30-17-16-23(31)19-26(30)28(32)35-27-18-21(2)12-15-25(27)29(3,4)22-8-6-5-7-9-22/h5-11,13-14,21,23,25-27,31H,12,15-19H2,1-4H3/t21-,23-,25-,26+,27-/m1/s1
InChIKeyHUADWOULMYJGCH-OHRNIEKDSA-N
MW513.70 g/mol
LogP4.83
Rot. Bonds6

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate (PubChem CID 11214453) has the molecular formula C29H39NO5S and a molecular weight of 513.70 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
PubChem CID11214453
Molecular FormulaC29H39NO5S
Molecular Weight513.70 g/mol
Exact Mass513.25
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H](O)C[C@H]2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C29H39NO5S/c1-20-10-13-24(14-11-20)36(33,34)30-17-16-23(31)19-26(30)28(32)35-27-18-21(2)12-15-25(27)29(3,4)22-8-6-5-7-9-22/h5-11,13-14,21,23,25-27,31H,12,15-19H2,1-4H3/t21-,23-,25-,26+,27-/m1/s1
InChIKeyHUADWOULMYJGCH-OHRNIEKDSA-N
XLogP4.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate with MolForge

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Related Compounds

[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-1-(4-methoxyphenyl)azepane-2-carboxylate
CID 122404202
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (7R,8S,8aR)-7-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
CID 10739720
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-phenyloxirane-2-carboxylate
CID 10762222
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
[(1S,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2E)-2-hydroxyiminoacetate
CID 177398917
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 134859032
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate
CID 101099377
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-(4-ethoxyphenyl)prop-2-enoate
CID 15320016
1-(4-methoxyphenyl)sulfonyl-4-methylpiperidine-2-carboxylic acid
CID 114422053

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate (CID 11214453) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate is Cc1ccc(S(=O)(=O)N2CC[C@@H](O)C[C@H]2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)cc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
The InChIKey is HUADWOULMYJGCH-OHRNIEKDSA-N. The full InChI is InChI=1S/C29H39NO5S/c1-20-10-13-24(14-11-20)36(33,34)30-17-16-23(31)19-26(30)28(32)35-27-18-21(2)12-15-25(27)29(3,4)22-8-6-5-7-9-22/h5-11,13-14,21,23,25-27,31H,12,15-19H2,1-4H3/t21-,23-,25-,26+,27-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate has a molecular weight of 513.70 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 11214453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).