tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine-4-carboxylate

C24H31NO5S — CID 122382723

IUPACtert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)[C@@H](C(=O)OC(C)(C)C)[C@](C)(O)C2)cc1
InChIInChI=1S/C24H31NO5S/c1-17-11-13-19(14-12-17)31(28,29)25-15-20(18-9-7-6-8-10-18)21(24(5,27)16-25)22(26)30-23(2,3)4/h6-14,20-21,27H,15-16H2,1-5H3/t20-,21+,24-/m1/s1
InChIKeyOPGWVOACSROZIL-ZFGGDYGUSA-N
MW445.58 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine-4-carboxylate

tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine-4-carboxylate (PubChem CID 122382723) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine-4-carboxylate
PubChem CID122382723
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Nametert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)[C@@H](C(=O)OC(C)(C)C)[C@](C)(O)C2)cc1
InChIInChI=1S/C24H31NO5S/c1-17-11-13-19(14-12-17)31(28,29)25-15-20(18-9-7-6-8-10-18)21(24(5,27)16-25)22(26)30-23(2,3)4/h6-14,20-21,27H,15-16H2,1-5H3/t20-,21+,24-/m1/s1
InChIKeyOPGWVOACSROZIL-ZFGGDYGUSA-N
XLogP3.49
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine-4-carboxylate (CID 122382723) is tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2C[C@H](c3ccccc3)[C@@H](C(=O)OC(C)(C)C)[C@](C)(O)C2)cc1.
What is the InChIKey of tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine-4-carboxylate?
The InChIKey is OPGWVOACSROZIL-ZFGGDYGUSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-17-11-13-19(14-12-17)31(28,29)25-15-20(18-9-7-6-8-10-18)21(24(5,27)16-25)22(26)30-23(2,3)4/h6-14,20-21,27H,15-16H2,1-5H3/t20-,21+,24-/m1/s1.
What are the key properties of tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine-4-carboxylate?
tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine-4-carboxylate has a molecular weight of 445.58 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R,5S)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 122382723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).