tert-butyl 2,2-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxymethyl]pentyl]-1,3-oxazolidine-3-carboxylate

C23H37NO6S — CID 58011561

IUPACtert-butyl 2,2-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxymethyl]pentyl]-1,3-oxazolidine-3-carboxylate
SMILESCCCC(COS(=O)(=O)c1ccc(C)cc1)CC1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H37NO6S/c1-8-9-18(15-29-31(26,27)20-12-10-17(2)11-13-20)14-19-16-28-23(6,7)24(19)21(25)30-22(3,4)5/h10-13,18-19H,8-9,14-16H2,1-7H3
InChIKeyPHASBQAXLIBGIL-UHFFFAOYSA-N
MW455.62 g/mol
LogP4.88
Rot. Bonds8

About tert-butyl 2,2-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxymethyl]pentyl]-1,3-oxazolidine-3-carboxylate

tert-butyl 2,2-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxymethyl]pentyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 58011561) has the molecular formula C23H37NO6S and a molecular weight of 455.62 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxymethyl]pentyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxymethyl]pentyl]-1,3-oxazolidine-3-carboxylate
PubChem CID58011561
Molecular FormulaC23H37NO6S
Molecular Weight455.62 g/mol
Exact Mass455.23
IUPAC Nametert-butyl 2,2-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxymethyl]pentyl]-1,3-oxazolidine-3-carboxylate
SMILESCCCC(COS(=O)(=O)c1ccc(C)cc1)CC1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H37NO6S/c1-8-9-18(15-29-31(26,27)20-12-10-17(2)11-13-20)14-19-16-28-23(6,7)24(19)21(25)30-22(3,4)5/h10-13,18-19H,8-9,14-16H2,1-7H3
InChIKeyPHASBQAXLIBGIL-UHFFFAOYSA-N
XLogP4.88
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.88
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 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl 2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 154881588
tert-butyl 4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68712818
tert-butyl (4S)-4-[(2S)-2-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59173161
tert-butyl (4S)-4-[(2R)-2-hydroxy-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91369582
tert-butyl (4R,5R)-2,2,5-trimethyl-4-[(4-methylphenyl)sulfonyloxymethyl]-1,3-oxazolidine-3-carboxylate
CID 156678841
tert-butyl (4S)-2,2-dimethyl-4-[(4-nitrophenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 86591182
tert-butyl (4R)-2,2-dimethyl-4-[[methyl(propyl)amino]methyl]-1,3-oxazolidine-3-carboxylate
CID 153438309
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
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 (4S)-4-(2-hydroxypent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59344945
tert-butyl 4-(2-hydroxypent-4-enyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 66894405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxymethyl]pentyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxymethyl]pentyl]-1,3-oxazolidine-3-carboxylate (CID 58011561) is tert-butyl 2,2-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxymethyl]pentyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxymethyl]pentyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxymethyl]pentyl]-1,3-oxazolidine-3-carboxylate is CCCC(COS(=O)(=O)c1ccc(C)cc1)CC1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxymethyl]pentyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is PHASBQAXLIBGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO6S/c1-8-9-18(15-29-31(26,27)20-12-10-17(2)11-13-20)14-19-16-28-23(6,7)24(19)21(25)30-22(3,4)5/h10-13,18-19H,8-9,14-16H2,1-7H3.
What are the key properties of tert-butyl 2,2-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxymethyl]pentyl]-1,3-oxazolidine-3-carboxylate?
tert-butyl 2,2-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxymethyl]pentyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 455.62 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4-[2-[(4-methylphenyl)sulfonyloxymethyl]pentyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58011561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).