tert-butyl (2R,5R)-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate

C19H29NO5S — CID 58332751

IUPACtert-butyl (2R,5R)-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CC[C@@H](C)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C19H29NO5S/c1-14-6-10-17(11-7-14)26(22,23)24-13-16-9-8-15(2)20(12-16)18(21)25-19(3,4)5/h6-7,10-11,15-16H,8-9,12-13H2,1-5H3/t15-,16-/m1/s1
InChIKeyOCPQNAWFEDVYPM-HZPDHXFCSA-N
MW383.51 g/mol
LogP3.74
Rot. Bonds4

About tert-butyl (2R,5R)-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate

tert-butyl (2R,5R)-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate (PubChem CID 58332751) has the molecular formula C19H29NO5S and a molecular weight of 383.51 g/mol. Its IUPAC name is tert-butyl (2R,5R)-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
PubChem CID58332751
Molecular FormulaC19H29NO5S
Molecular Weight383.51 g/mol
Exact Mass383.18
IUPAC Nametert-butyl (2R,5R)-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2CC[C@@H](C)N(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C19H29NO5S/c1-14-6-10-17(11-7-14)26(22,23)24-13-16-9-8-15(2)20(12-16)18(21)25-19(3,4)5/h6-7,10-11,15-16H,8-9,12-13H2,1-5H3/t15-,16-/m1/s1
InChIKeyOCPQNAWFEDVYPM-HZPDHXFCSA-N
XLogP3.74
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate (CID 58332751) is tert-butyl (2R,5R)-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)OC[C@@H]2CC[C@@H](C)N(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl (2R,5R)-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
The InChIKey is OCPQNAWFEDVYPM-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H29NO5S/c1-14-6-10-17(11-7-14)26(22,23)24-13-16-9-8-15(2)20(12-16)18(21)25-19(3,4)5/h6-7,10-11,15-16H,8-9,12-13H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of tert-butyl (2R,5R)-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate?
tert-butyl (2R,5R)-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate has a molecular weight of 383.51 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58332751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).