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

C19H17F5N2O3S — CID 132918244

IUPACbenzyl (4R,5S)-2-benzyl-3-cyano-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-5-carboxylate
SMILESN#CC1[C@@H](S(F)(F)(F)(F)F)[C@H](C(=O)OCc2ccccc2)ON1Cc1ccccc1
InChIInChI=1S/C19H17F5N2O3S/c20-30(21,22,23,24)18-16(11-25)26(12-14-7-3-1-4-8-14)29-17(18)19(27)28-13-15-9-5-2-6-10-15/h1-10,16-18H,12-13H2/t16?,17-,18-/m1/s1
InChIKeyLCEAJCNYFKUNMP-UKKPGEIXSA-N
MW448.41 g/mol
LogP5.11
Rot. Bonds6

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

benzyl (4R,5S)-2-benzyl-3-cyano-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-5-carboxylate (PubChem CID 132918244) has the molecular formula C19H17F5N2O3S and a molecular weight of 448.41 g/mol. Its IUPAC name is benzyl (4R,5S)-2-benzyl-3-cyano-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (4R,5S)-2-benzyl-3-cyano-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-5-carboxylate
PubChem CID132918244
Molecular FormulaC19H17F5N2O3S
Molecular Weight448.41 g/mol
Exact Mass448.09
IUPAC Namebenzyl (4R,5S)-2-benzyl-3-cyano-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-5-carboxylate
SMILESN#CC1[C@@H](S(F)(F)(F)(F)F)[C@H](C(=O)OCc2ccccc2)ON1Cc1ccccc1
InChIInChI=1S/C19H17F5N2O3S/c20-30(21,22,23,24)18-16(11-25)26(12-14-7-3-1-4-8-14)29-17(18)19(27)28-13-15-9-5-2-6-10-15/h1-10,16-18H,12-13H2/t16?,17-,18-/m1/s1
InChIKeyLCEAJCNYFKUNMP-UKKPGEIXSA-N
XLogP5.11
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.41
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (4R,5S)-2-benzyl-3-cyano-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-5-carboxylate?
The IUPAC name of benzyl (4R,5S)-2-benzyl-3-cyano-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-5-carboxylate (CID 132918244) is benzyl (4R,5S)-2-benzyl-3-cyano-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for benzyl (4R,5S)-2-benzyl-3-cyano-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for benzyl (4R,5S)-2-benzyl-3-cyano-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-5-carboxylate is N#CC1[C@@H](S(F)(F)(F)(F)F)[C@H](C(=O)OCc2ccccc2)ON1Cc1ccccc1.
What is the InChIKey of benzyl (4R,5S)-2-benzyl-3-cyano-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-5-carboxylate?
The InChIKey is LCEAJCNYFKUNMP-UKKPGEIXSA-N. The full InChI is InChI=1S/C19H17F5N2O3S/c20-30(21,22,23,24)18-16(11-25)26(12-14-7-3-1-4-8-14)29-17(18)19(27)28-13-15-9-5-2-6-10-15/h1-10,16-18H,12-13H2/t16?,17-,18-/m1/s1.
What are the key properties of benzyl (4R,5S)-2-benzyl-3-cyano-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-5-carboxylate?
benzyl (4R,5S)-2-benzyl-3-cyano-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-5-carboxylate has a molecular weight of 448.41 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4R,5S)-2-benzyl-3-cyano-4-(pentafluoro-λ6-sulfanyl)-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 132918244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).