(4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid

C16H21NO6S — CID 101220479

IUPAC(4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid
SMILESCCCCC[C@H]1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)O
InChIInChI=1S/C16H21NO6S/c1-3-4-5-6-13-14(15(18)19)17(16(20)23-13)24(21,22)12-9-7-11(2)8-10-12/h7-10,13-14H,3-6H2,1-2H3,(H,18,19)/t13-,14-/m1/s1
InChIKeyWQDBIDDXDZLCQL-ZIAGYGMSSA-N
MW355.41 g/mol
LogP2.54
Rot. Bonds7

About (4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid

(4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid (PubChem CID 101220479) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is (4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid
PubChem CID101220479
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name(4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid
SMILESCCCCC[C@H]1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)O
InChIInChI=1S/C16H21NO6S/c1-3-4-5-6-13-14(15(18)19)17(16(20)23-13)24(21,22)12-9-7-11(2)8-10-12/h7-10,13-14H,3-6H2,1-2H3,(H,18,19)/t13-,14-/m1/s1
InChIKeyWQDBIDDXDZLCQL-ZIAGYGMSSA-N
XLogP2.54
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-5-cyclohexyl-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 101220474
(4S,5S)-4-ethenyl-3-(4-methylphenyl)sulfonyl-5-propyl-1,3-oxazolidin-2-one
CID 15177618
(4S,5S)-4-ethenyl-5-ethyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 15177614
2-hexyl-4-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrrol-5-one
CID 101156306
(4R,5S)-4-benzoyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-one
CID 11133598
(3R,5R)-2-(4-methylphenyl)sulfonyl-5-nonyl-1,2-oxazolidine-3-carboxylic acid
CID 72701317
(2S,3R)-2-(4-methylphenyl)sulfonyl-3-pentyloxirane
CID 15316045
(2R,5S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-pentyl-2,5-dihydropyrrole-3-carboxylic acid
CID 16656251
(4R,5R)-1,3-bis-(4-methylphenyl)sulfonyl-4,5-dipropylimidazolidin-2-one
CID 162400217
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
2-methyl-1-(4-methylphenyl)sulfonyl-5-octyl-4,5-dihydroimidazole
CID 102384611

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid (CID 101220479) is (4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid is CCCCC[C@H]1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1C(=O)O.
What is the InChIKey of (4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is WQDBIDDXDZLCQL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-3-4-5-6-13-14(15(18)19)17(16(20)23-13)24(21,22)12-9-7-11(2)8-10-12/h7-10,13-14H,3-6H2,1-2H3,(H,18,19)/t13-,14-/m1/s1.
What are the key properties of (4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid?
(4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 355.41 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3-(4-methylphenyl)sulfonyl-2-oxo-5-pentyl-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 101220479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).