benzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate

C31H26FNO4S — CID 58510291

IUPACbenzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@@H](c2ccccc2)OC(=O)[C@@]1(CSc1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C31H26FNO4S/c32-26-16-18-27(19-17-26)38-22-31(20-23-10-4-1-5-11-23)29(34)37-28(25-14-8-3-9-15-25)33(31)30(35)36-21-24-12-6-2-7-13-24/h1-19,28H,20-22H2/t28-,31+/m1/s1
InChIKeyPISTYUNSLRFVKJ-MVSFAKPFSA-N
MW527.62 g/mol
LogP6.79
Rot. Bonds8

About benzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate

benzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 58510291) has the molecular formula C31H26FNO4S and a molecular weight of 527.62 g/mol. Its IUPAC name is benzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
PubChem CID58510291
Molecular FormulaC31H26FNO4S
Molecular Weight527.62 g/mol
Exact Mass527.16
IUPAC Namebenzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
SMILESO=C(OCc1ccccc1)N1[C@@H](c2ccccc2)OC(=O)[C@@]1(CSc1ccc(F)cc1)Cc1ccccc1
InChIInChI=1S/C31H26FNO4S/c32-26-16-18-27(19-17-26)38-22-31(20-23-10-4-1-5-11-23)29(34)37-28(25-14-8-3-9-15-25)33(31)30(35)36-21-24-12-6-2-7-13-24/h1-19,28H,20-22H2/t28-,31+/m1/s1
InChIKeyPISTYUNSLRFVKJ-MVSFAKPFSA-N
XLogP6.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate (CID 58510291) is benzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate is O=C(OCc1ccccc1)N1[C@@H](c2ccccc2)OC(=O)[C@@]1(CSc1ccc(F)cc1)Cc1ccccc1.
What is the InChIKey of benzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PISTYUNSLRFVKJ-MVSFAKPFSA-N. The full InChI is InChI=1S/C31H26FNO4S/c32-26-16-18-27(19-17-26)38-22-31(20-23-10-4-1-5-11-23)29(34)37-28(25-14-8-3-9-15-25)33(31)30(35)36-21-24-12-6-2-7-13-24/h1-19,28H,20-22H2/t28-,31+/m1/s1.
What are the key properties of benzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate?
benzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 58510291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).