ethyl (3R,4S,5R)-5-(acetyloxymethyl)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3-carboxylate

C16H20F5NO5S — CID 132918243

IUPACethyl (3R,4S,5R)-5-(acetyloxymethyl)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](S(F)(F)(F)(F)F)[C@@H](COC(C)=O)ON1Cc1ccccc1
InChIInChI=1S/C16H20F5NO5S/c1-3-25-16(24)14-15(28(17,18,19,20)21)13(10-26-11(2)23)27-22(14)9-12-7-5-4-6-8-12/h4-8,13-15H,3,9-10H2,1-2H3/t13-,14+,15-/m1/s1
InChIKeyNMIXVURLEYQPBZ-QLFBSQMISA-N
MW433.40 g/mol
LogP3.96
Rot. Bonds7

About ethyl (3R,4S,5R)-5-(acetyloxymethyl)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3-carboxylate

ethyl (3R,4S,5R)-5-(acetyloxymethyl)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3-carboxylate (PubChem CID 132918243) has the molecular formula C16H20F5NO5S and a molecular weight of 433.40 g/mol. Its IUPAC name is ethyl (3R,4S,5R)-5-(acetyloxymethyl)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S,5R)-5-(acetyloxymethyl)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3-carboxylate
PubChem CID132918243
Molecular FormulaC16H20F5NO5S
Molecular Weight433.40 g/mol
Exact Mass433.10
IUPAC Nameethyl (3R,4S,5R)-5-(acetyloxymethyl)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](S(F)(F)(F)(F)F)[C@@H](COC(C)=O)ON1Cc1ccccc1
InChIInChI=1S/C16H20F5NO5S/c1-3-25-16(24)14-15(28(17,18,19,20)21)13(10-26-11(2)23)27-22(14)9-12-7-5-4-6-8-12/h4-8,13-15H,3,9-10H2,1-2H3/t13-,14+,15-/m1/s1
InChIKeyNMIXVURLEYQPBZ-QLFBSQMISA-N
XLogP3.96
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S,5R)-5-(acetyloxymethyl)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4S,5R)-5-(acetyloxymethyl)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3-carboxylate (CID 132918243) is ethyl (3R,4S,5R)-5-(acetyloxymethyl)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4S,5R)-5-(acetyloxymethyl)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4S,5R)-5-(acetyloxymethyl)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3-carboxylate is CCOC(=O)[C@@H]1[C@H](S(F)(F)(F)(F)F)[C@@H](COC(C)=O)ON1Cc1ccccc1.
What is the InChIKey of ethyl (3R,4S,5R)-5-(acetyloxymethyl)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3-carboxylate?
The InChIKey is NMIXVURLEYQPBZ-QLFBSQMISA-N. The full InChI is InChI=1S/C16H20F5NO5S/c1-3-25-16(24)14-15(28(17,18,19,20)21)13(10-26-11(2)23)27-22(14)9-12-7-5-4-6-8-12/h4-8,13-15H,3,9-10H2,1-2H3/t13-,14+,15-/m1/s1.
What are the key properties of ethyl (3R,4S,5R)-5-(acetyloxymethyl)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3-carboxylate?
ethyl (3R,4S,5R)-5-(acetyloxymethyl)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3-carboxylate has a molecular weight of 433.40 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S,5R)-5-(acetyloxymethyl)-2-benzyl-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-3-carboxylate is sourced from PubChem (CID 132918243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).