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

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

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Related Compounds

benzyl (2R,4R)-4-benzyl-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 53773313
benzyl (2R,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
CID 58510260
Benzyl 4-[(4-fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
CID 58510306
benzyl (2S,4S)-4-[(4-fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
CID 58510312
4-Benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid
CID 66989420
4-[(4-Fluorophenyl)methyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylic acid
CID 66989753
methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 70668073
1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone
CID 90699788
[4-[(4-Fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium
CID 91236266
[[3-Acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate
CID 91413305
Benzyl 4-(6-fluorohexa-2,4-dien-3-ylsulfanylmethyl)-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
CID 91422536
benzyl 2-[[(1R)-1-(3-fluorophenyl)ethyl]-(thiophene-2-carbonyl)amino]-2-phenylacetate
CID 140292981

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).