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

C24H30N2O7S — CID 134954132

IUPACtert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H](C(=O)OC(C)(C)C)[C@@](C)(O)C2)cc1
InChIInChI=1S/C24H30N2O7S/c1-16-6-12-19(13-7-16)34(31,32)25-14-20(17-8-10-18(11-9-17)26(29)30)21(24(5,28)15-25)22(27)33-23(2,3)4/h6-13,20-21,28H,14-15H2,1-5H3/t20-,21+,24-/m0/s1
InChIKeyIXLWARDLTYYYRP-IMSXRSKXSA-N
MW490.58 g/mol
LogP3.40
Rot. Bonds5

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

tert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate (PubChem CID 134954132) has the molecular formula C24H30N2O7S and a molecular weight of 490.58 g/mol. Its IUPAC name is tert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate
PubChem CID134954132
Molecular FormulaC24H30N2O7S
Molecular Weight490.58 g/mol
Exact Mass490.18
IUPAC Nametert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2C[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H](C(=O)OC(C)(C)C)[C@@](C)(O)C2)cc1
InChIInChI=1S/C24H30N2O7S/c1-16-6-12-19(13-7-16)34(31,32)25-14-20(17-8-10-18(11-9-17)26(29)30)21(24(5,28)15-25)22(27)33-23(2,3)4/h6-13,20-21,28H,14-15H2,1-5H3/t20-,21+,24-/m0/s1
InChIKeyIXLWARDLTYYYRP-IMSXRSKXSA-N
XLogP3.40
TPSA127.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12964596
dipropan-2-yl 1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)aziridine-2,2-dicarboxylate
CID 132504864
ditert-butyl (1S,2S,3R,4S,6Z)-4-hydroxy-4-methyl-6-[(4-methylphenyl)sulfonylhydrazinylidene]-2-(3-nitrophenyl)cyclohexane-1,3-dicarboxylate
CID 100810218
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
tert-butyl N-[(1S,2S,5R,8R)-4-(4-methylphenyl)sulfonyl-6-oxo-11-oxa-4-azatricyclo[6.2.1.01,5]undec-9-en-2-yl]-N-(4-nitrophenyl)sulfonylcarbamate
CID 53254308
1-(4-methylphenyl)sulfonyl-4-(4-nitrophenyl)piperazin-4-ium chloride
CID 20786981
ditert-butyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-methylphenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 7102309
4-(4-tert-butylphenyl)-2,2-diethyl-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 156698192
1-(4-methylphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 154576516
(2S,3R)-1-(4-methylphenyl)sulfonyl-2-(4-nitrophenyl)-3-phenylaziridine
CID 101340781
tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
CID 86673141
2-(4-methylphenyl)-1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 9326648

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of tert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate (CID 134954132) is tert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for tert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2C[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H](C(=O)OC(C)(C)C)[C@@](C)(O)C2)cc1.
What is the InChIKey of tert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is IXLWARDLTYYYRP-IMSXRSKXSA-N. The full InChI is InChI=1S/C24H30N2O7S/c1-16-6-12-19(13-7-16)34(31,32)25-14-20(17-8-10-18(11-9-17)26(29)30)21(24(5,28)15-25)22(27)33-23(2,3)4/h6-13,20-21,28H,14-15H2,1-5H3/t20-,21+,24-/m0/s1.
What are the key properties of tert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate?
tert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S,5R)-3-hydroxy-3-methyl-1-(4-methylphenyl)sulfonyl-5-(4-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 134954132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).