tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate

C19H29NO6S — CID 156678841

IUPACtert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2[C@@H](C)OC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H29NO6S/c1-13-8-10-15(11-9-13)27(22,23)24-12-16-14(2)25-19(6,7)20(16)17(21)26-18(3,4)5/h8-11,14,16H,12H2,1-7H3/t14-,16-/m1/s1
InChIKeyZOSCUAOOVAOYGM-GDBMZVCRSA-N
MW399.51 g/mol
LogP3.46
Rot. Bonds4

About tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 156678841) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
PubChem CID156678841
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC Nametert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2[C@@H](C)OC(C)(C)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H29NO6S/c1-13-8-10-15(11-9-13)27(22,23)24-12-16-14(2)25-19(6,7)20(16)17(21)26-18(3,4)5/h8-11,14,16H,12H2,1-7H3/t14-,16-/m1/s1
InChIKeyZOSCUAOOVAOYGM-GDBMZVCRSA-N
XLogP3.46
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 154881588
tert-butyl (2R,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 171504587
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1-hydroxy-2-methyl-3-(4-methylphenyl)sulfonyloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 22848285
tert-butyl (3S,4S)-3,4-bis[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 169122956
tert-butyl (1S,3R,4R)-3-[(4-methylphenyl)sulfonyloxymethyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 10948934
tert-butyl (6R)-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]morpholine-4-carboxylate
CID 91538126
tert-butyl 2-(hydroxymethyl)-5-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86691871
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
[(4S,5S)-2-tert-butyl-2-methyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 51063167
tert-butyl (4S,5S)-4-[2-(4-bromophenyl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 67151671

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate (CID 156678841) is tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate is Cc1ccc(S(=O)(=O)OC[C@@H]2[C@@H](C)OC(C)(C)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZOSCUAOOVAOYGM-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H29NO6S/c1-13-8-10-15(11-9-13)27(22,23)24-12-16-14(2)25-19(6,7)20(16)17(21)26-18(3,4)5/h8-11,14,16H,12H2,1-7H3/t14-,16-/m1/s1.
What are the key properties of tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 156678841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).