[(4S)-4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-5-oxo-1,3-oxazolidin-3-yl] benzoate

C23H25FN2O5 — CID 170267341

IUPAC[(4S)-4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-5-oxo-1,3-oxazolidin-3-yl] benzoate
SMILESCC(=O)Nc1cc(F)c(C)c(CC[C@H]2C(=O)OC(C)(C)N2OC(=O)c2ccccc2)c1
InChIInChI=1S/C23H25FN2O5/c1-14-17(12-18(13-19(14)24)25-15(2)27)10-11-20-22(29)30-23(3,4)26(20)31-21(28)16-8-6-5-7-9-16/h5-9,12-13,20H,10-11H2,1-4H3,(H,25,27)/t20-/m0/s1
InChIKeyJCVYIJUKFDUKIS-FQEVSTJZSA-N
MW428.46 g/mol
LogP3.76
Rot. Bonds6

About [(4S)-4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-5-oxo-1,3-oxazolidin-3-yl] benzoate

[(4S)-4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-5-oxo-1,3-oxazolidin-3-yl] benzoate (PubChem CID 170267341) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is [(4S)-4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-5-oxo-1,3-oxazolidin-3-yl] benzoate.

Molecular Properties

Compound Name[(4S)-4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-5-oxo-1,3-oxazolidin-3-yl] benzoate
PubChem CID170267341
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Name[(4S)-4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-5-oxo-1,3-oxazolidin-3-yl] benzoate
SMILESCC(=O)Nc1cc(F)c(C)c(CC[C@H]2C(=O)OC(C)(C)N2OC(=O)c2ccccc2)c1
InChIInChI=1S/C23H25FN2O5/c1-14-17(12-18(13-19(14)24)25-15(2)27)10-11-20-22(29)30-23(3,4)26(20)31-21(28)16-8-6-5-7-9-16/h5-9,12-13,20H,10-11H2,1-4H3,(H,25,27)/t20-/m0/s1
InChIKeyJCVYIJUKFDUKIS-FQEVSTJZSA-N
XLogP3.76
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-5-oxo-1,3-oxazolidin-3-yl] benzoate?
The IUPAC name of [(4S)-4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-5-oxo-1,3-oxazolidin-3-yl] benzoate (CID 170267341) is [(4S)-4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-5-oxo-1,3-oxazolidin-3-yl] benzoate.
What is the SMILES notation for [(4S)-4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-5-oxo-1,3-oxazolidin-3-yl] benzoate?
The canonical SMILES for [(4S)-4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-5-oxo-1,3-oxazolidin-3-yl] benzoate is CC(=O)Nc1cc(F)c(C)c(CC[C@H]2C(=O)OC(C)(C)N2OC(=O)c2ccccc2)c1.
What is the InChIKey of [(4S)-4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-5-oxo-1,3-oxazolidin-3-yl] benzoate?
The InChIKey is JCVYIJUKFDUKIS-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25FN2O5/c1-14-17(12-18(13-19(14)24)25-15(2)27)10-11-20-22(29)30-23(3,4)26(20)31-21(28)16-8-6-5-7-9-16/h5-9,12-13,20H,10-11H2,1-4H3,(H,25,27)/t20-/m0/s1.
What are the key properties of [(4S)-4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-5-oxo-1,3-oxazolidin-3-yl] benzoate?
[(4S)-4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-5-oxo-1,3-oxazolidin-3-yl] benzoate has a molecular weight of 428.46 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-5-oxo-1,3-oxazolidin-3-yl] benzoate is sourced from PubChem (CID 170267341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).