ethyl (4R,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-5-carboxylate

C19H18FNO6S — CID 11361793

IUPACethyl (4R,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-5-carboxylate
SMILESCCOC(=O)[C@H]1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H18FNO6S/c1-3-26-18(22)17-16(13-6-8-14(20)9-7-13)21(19(23)27-17)28(24,25)15-10-4-12(2)5-11-15/h4-11,16-17H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyMTXPVHMJDLMYML-SJORKVTESA-N
MW407.42 g/mol
LogP2.95
Rot. Bonds5

About ethyl (4R,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-5-carboxylate

ethyl (4R,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-5-carboxylate (PubChem CID 11361793) has the molecular formula C19H18FNO6S and a molecular weight of 407.42 g/mol. Its IUPAC name is ethyl (4R,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-5-carboxylate
PubChem CID11361793
Molecular FormulaC19H18FNO6S
Molecular Weight407.42 g/mol
Exact Mass407.08
IUPAC Nameethyl (4R,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-5-carboxylate
SMILESCCOC(=O)[C@H]1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H18FNO6S/c1-3-26-18(22)17-16(13-6-8-14(20)9-7-13)21(19(23)27-17)28(24,25)15-10-4-12(2)5-11-15/h4-11,16-17H,3H2,1-2H3/t16-,17+/m1/s1
InChIKeyMTXPVHMJDLMYML-SJORKVTESA-N
XLogP2.95
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-5-carboxylate?
The IUPAC name of ethyl (4R,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-5-carboxylate (CID 11361793) is ethyl (4R,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-5-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-5-carboxylate?
The canonical SMILES for ethyl (4R,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-5-carboxylate is CCOC(=O)[C@H]1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (4R,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-5-carboxylate?
The InChIKey is MTXPVHMJDLMYML-SJORKVTESA-N. The full InChI is InChI=1S/C19H18FNO6S/c1-3-26-18(22)17-16(13-6-8-14(20)9-7-13)21(19(23)27-17)28(24,25)15-10-4-12(2)5-11-15/h4-11,16-17H,3H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of ethyl (4R,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-5-carboxylate?
ethyl (4R,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-5-carboxylate has a molecular weight of 407.42 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-4-(4-fluorophenyl)-3-(4-methylphenyl)sulfonyl-2-oxo-1,3-oxazolidine-5-carboxylate is sourced from PubChem (CID 11361793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).