tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate

C24H31NO8S2 — CID 125180404

IUPACtert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H31NO8S2/c1-17-6-10-19(11-7-17)34(27,28)32-21-14-15-25(23(26)31-24(3,4)5)16-22(21)33-35(29,30)20-12-8-18(2)9-13-20/h6-13,21-22H,14-16H2,1-5H3/t21-,22-/m1/s1
InChIKeyMRFOWLCZIWDGCA-FGZHOGPDSA-N
MW525.65 g/mol
LogP3.79
Rot. Bonds6

About tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate

tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate (PubChem CID 125180404) has the molecular formula C24H31NO8S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
PubChem CID125180404
Molecular FormulaC24H31NO8S2
Molecular Weight525.65 g/mol
Exact Mass525.15
IUPAC Nametert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H31NO8S2/c1-17-6-10-19(11-7-17)34(27,28)32-21-14-15-25(23(26)31-24(3,4)5)16-22(21)33-35(29,30)20-12-8-18(2)9-13-20/h6-13,21-22H,14-16H2,1-5H3/t21-,22-/m1/s1
InChIKeyMRFOWLCZIWDGCA-FGZHOGPDSA-N
XLogP3.79
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3R,4R)-3-methoxy-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 171593133
tert-butyl (4S)-3-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 89063589
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl (4R)-4-(4-methylphenyl)sulfonyloxyazepane-1-carboxylate
CID 129258854
tert-butyl (3S,4R)-3-azido-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 118041838
tert-butyl 3-[1-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]pyrrolidine-1-carboxylate
CID 123934090
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid
CID 138393747
benzyl 3-(4-methylphenyl)sulfonyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 166070897
benzyl 4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 171058111
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169372481
tert-butyl (3S,4S)-3-[(4-methylphenyl)sulfonyl-(3-methylsulfonylpropyl)amino]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylate
CID 10794071

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate (CID 125180404) is tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate is Cc1ccc(S(=O)(=O)O[C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate?
The InChIKey is MRFOWLCZIWDGCA-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H31NO8S2/c1-17-6-10-19(11-7-17)34(27,28)32-21-14-15-25(23(26)31-24(3,4)5)16-22(21)33-35(29,30)20-12-8-18(2)9-13-20/h6-13,21-22H,14-16H2,1-5H3/t21-,22-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate?
tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3,4-bis-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 125180404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).