(4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one

C16H21NO4S — CID 15177624

IUPAC(4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
SMILESC=C[C@@H]1[C@H](C(C)(C)C)OC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO4S/c1-6-13-14(16(3,4)5)21-15(18)17(13)22(19,20)12-9-7-11(2)8-10-12/h6-10,13-14H,1H2,2-5H3/t13-,14-/m1/s1
InChIKeyRIFPQBQQFUHGOV-ZIAGYGMSSA-N
MW323.41 g/mol
LogP3.11
Rot. Bonds3

About (4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one

(4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one (PubChem CID 15177624) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
PubChem CID15177624
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
SMILESC=C[C@@H]1[C@H](C(C)(C)C)OC(=O)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H21NO4S/c1-6-13-14(16(3,4)5)21-15(18)17(13)22(19,20)12-9-7-11(2)8-10-12/h6-10,13-14H,1H2,2-5H3/t13-,14-/m1/s1
InChIKeyRIFPQBQQFUHGOV-ZIAGYGMSSA-N
XLogP3.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-4-ethenyl-5-ethyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one
CID 15177614
(4S,5S)-4-ethenyl-3-(4-methylphenyl)sulfonyl-5-propyl-1,3-oxazolidin-2-one
CID 15177618
5-benzyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazinan-2-one
CID 85109223
(5S)-5-ethenyl-1-(4-methylphenyl)sulfonylimidazolidin-2-one
CID 11265602
(3aS,7aR)-3-(4-methylphenyl)sulfonyl-3a,6,7,7a-tetrahydro-1,3-benzoxazol-2-one
CID 11098356
(3aR,6aR)-3-(4-methylphenyl)sulfonyl-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d][1,3]oxazol-2-one
CID 102263590
(3aR,8aS)-3-(4-methylphenyl)sulfonyl-6,7,8,8a-tetrahydro-3aH-cyclohepta[d][1,3]oxazol-2-one
CID 101064112
3-tert-butyl-1-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)azetidin-2-one
CID 75529929
2-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidine
CID 134965346
(4S,5S)-5-ethenyl-1-(4-methylphenyl)sulfonyl-4-(2-phenylsulfanylethyl)imidazolidin-2-one
CID 102332795
(2R,3R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-3-propan-2-ylazetidine
CID 134927481
(4S,6R)-4-ethenyl-3-(4-methylphenyl)sulfonyl-6-[4-tri(propan-2-yl)silylbut-3-ynyl]-1,3-oxazinan-2-one
CID 146169071

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one (CID 15177624) is (4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one is C=C[C@@H]1[C@H](C(C)(C)C)OC(=O)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
The InChIKey is RIFPQBQQFUHGOV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-6-13-14(16(3,4)5)21-15(18)17(13)22(19,20)12-9-7-11(2)8-10-12/h6-10,13-14H,1H2,2-5H3/t13-,14-/m1/s1.
What are the key properties of (4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one?
(4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one has a molecular weight of 323.41 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-tert-butyl-4-ethenyl-3-(4-methylphenyl)sulfonyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 15177624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).