tert-butyl (4S,5R)-5-[(1S,2S)-1-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate

C26H43NO7S — CID 22848282

IUPACtert-butyl (4S,5R)-5-[(1S,2S)-1-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESCC[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)C
InChIInChI=1S/C26H43NO7S/c1-10-19(16-32-35(30,31)20-13-11-18(4)12-14-20)22(28)23-21(15-17(2)3)27(26(8,9)33-23)24(29)34-25(5,6)7/h11-14,17,19,21-23,28H,10,15-16H2,1-9H3/t19-,21-,22-,23+/m0/s1
InChIKeyHACALCUNVXZVTO-XXTHSBEZSA-N
MW513.70 g/mol
LogP4.87
Rot. Bonds9

About tert-butyl (4S,5R)-5-[(1S,2S)-1-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-5-[(1S,2S)-1-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 22848282) has the molecular formula C26H43NO7S and a molecular weight of 513.70 g/mol. Its IUPAC name is tert-butyl (4S,5R)-5-[(1S,2S)-1-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-5-[(1S,2S)-1-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
PubChem CID22848282
Molecular FormulaC26H43NO7S
Molecular Weight513.70 g/mol
Exact Mass513.28
IUPAC Nametert-butyl (4S,5R)-5-[(1S,2S)-1-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESCC[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)C
InChIInChI=1S/C26H43NO7S/c1-10-19(16-32-35(30,31)20-13-11-18(4)12-14-20)22(28)23-21(15-17(2)3)27(26(8,9)33-23)24(29)34-25(5,6)7/h11-14,17,19,21-23,28H,10,15-16H2,1-9H3/t19-,21-,22-,23+/m0/s1
InChIKeyHACALCUNVXZVTO-XXTHSBEZSA-N
XLogP4.87
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (4S,5R)-5-[(1S,2S)-1-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-5-[(1S,2S)-1-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (CID 22848282) is tert-butyl (4S,5R)-5-[(1S,2S)-1-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-5-[(1S,2S)-1-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-5-[(1S,2S)-1-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is CC[C@@H](COS(=O)(=O)c1ccc(C)cc1)[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)C.
What is the InChIKey of tert-butyl (4S,5R)-5-[(1S,2S)-1-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is HACALCUNVXZVTO-XXTHSBEZSA-N. The full InChI is InChI=1S/C26H43NO7S/c1-10-19(16-32-35(30,31)20-13-11-18(4)12-14-20)22(28)23-21(15-17(2)3)27(26(8,9)33-23)24(29)34-25(5,6)7/h11-14,17,19,21-23,28H,10,15-16H2,1-9H3/t19-,21-,22-,23+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-5-[(1S,2S)-1-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-5-[(1S,2S)-1-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 513.70 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-5-[(1S,2S)-1-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]butyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 22848282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).