tert-butyl (3S,4R)-3-methylsulfonyloxy-4-(trityloxymethyl)piperidine-1-carboxylate

C31H37NO6S — CID 71474953

IUPACtert-butyl (3S,4R)-3-methylsulfonyloxy-4-(trityloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OS(C)(=O)=O)C1
InChIInChI=1S/C31H37NO6S/c1-30(2,3)37-29(33)32-21-20-24(28(22-32)38-39(4,34)35)23-36-31(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,24,28H,20-23H2,1-4H3/t24-,28-/m1/s1
InChIKeyXCOBNXRWCHQOBR-UFHPHHKVSA-N
MW551.71 g/mol
LogP5.60
Rot. Bonds8

About tert-butyl (3S,4R)-3-methylsulfonyloxy-4-(trityloxymethyl)piperidine-1-carboxylate

tert-butyl (3S,4R)-3-methylsulfonyloxy-4-(trityloxymethyl)piperidine-1-carboxylate (PubChem CID 71474953) has the molecular formula C31H37NO6S and a molecular weight of 551.71 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-methylsulfonyloxy-4-(trityloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-methylsulfonyloxy-4-(trityloxymethyl)piperidine-1-carboxylate
PubChem CID71474953
Molecular FormulaC31H37NO6S
Molecular Weight551.71 g/mol
Exact Mass551.23
IUPAC Nametert-butyl (3S,4R)-3-methylsulfonyloxy-4-(trityloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OS(C)(=O)=O)C1
InChIInChI=1S/C31H37NO6S/c1-30(2,3)37-29(33)32-21-20-24(28(22-32)38-39(4,34)35)23-36-31(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,24,28H,20-23H2,1-4H3/t24-,28-/m1/s1
InChIKeyXCOBNXRWCHQOBR-UFHPHHKVSA-N
XLogP5.60
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.71
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4R)-3-methylsulfonyloxy-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 71475006
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
CID 174192656
tert-butyl (4S)-3-methoxy-4-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 89063589
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3S,4R)-4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 91478771
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate
CID 88862464
tert-butyl (2S,3R)-3-methylsulfonyloxy-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 142524679
tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104
tert-butyl 4-(benzenesulfonyloxymethyl)piperidine-1-carboxylate
CID 22243788
tert-butyl 4-(3-methylsulfonyloxy-2-oxo-4-phenylmethoxypyrrolidin-1-yl)piperidine-1-carboxylate
CID 123344046
tert-butyl 3-[2-methylsulfonyloxyethoxy(phenyl)methyl]piperidine-1-carboxylate
CID 58011497

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-methylsulfonyloxy-4-(trityloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-methylsulfonyloxy-4-(trityloxymethyl)piperidine-1-carboxylate (CID 71474953) is tert-butyl (3S,4R)-3-methylsulfonyloxy-4-(trityloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-methylsulfonyloxy-4-(trityloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-methylsulfonyloxy-4-(trityloxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OS(C)(=O)=O)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-methylsulfonyloxy-4-(trityloxymethyl)piperidine-1-carboxylate?
The InChIKey is XCOBNXRWCHQOBR-UFHPHHKVSA-N. The full InChI is InChI=1S/C31H37NO6S/c1-30(2,3)37-29(33)32-21-20-24(28(22-32)38-39(4,34)35)23-36-31(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,24,28H,20-23H2,1-4H3/t24-,28-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-methylsulfonyloxy-4-(trityloxymethyl)piperidine-1-carboxylate?
tert-butyl (3S,4R)-3-methylsulfonyloxy-4-(trityloxymethyl)piperidine-1-carboxylate has a molecular weight of 551.71 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-methylsulfonyloxy-4-(trityloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71474953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).