benzyl 4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C24H29FN2O4 — CID 170266997

IUPACbenzyl 4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)Nc1cc(F)c(C)c(CCC2COC(C)(C)N2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C24H29FN2O4/c1-16-19(12-20(13-22(16)25)26-17(2)28)10-11-21-15-31-24(3,4)27(21)23(29)30-14-18-8-6-5-7-9-18/h5-9,12-13,21H,10-11,14-15H2,1-4H3,(H,26,28)
InChIKeyACBBKZJSJBRWIN-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.80
Rot. Bonds6

About benzyl 4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl 4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 170266997) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is benzyl 4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID170266997
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Namebenzyl 4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(=O)Nc1cc(F)c(C)c(CCC2COC(C)(C)N2C(=O)OCc2ccccc2)c1
InChIInChI=1S/C24H29FN2O4/c1-16-19(12-20(13-22(16)25)26-17(2)28)10-11-21-15-31-24(3,4)27(21)23(29)30-14-18-8-6-5-7-9-18/h5-9,12-13,21H,10-11,14-15H2,1-4H3,(H,26,28)
InChIKeyACBBKZJSJBRWIN-UHFFFAOYSA-N
XLogP4.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-(3-hydroxypropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67079773
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
2,2,2-trifluoro-N-[3-fluoro-4-methyl-5-[2-[(4S)-2,2,3-trimethyl-1,3-oxazolidin-4-yl]ethyl]phenyl]acetamide
CID 170267215
[(4S)-4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-5-oxo-1,3-oxazolidin-3-yl] benzoate
CID 170267341
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
benzyl (4R)-4-[[(2-ethoxy-2-oxoethyl)-methylamino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10808764
dimethyl (2S,5R)-5-[[(4S)-2,2-dimethyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl]pyrrolidine-1,2-dicarboxylate
CID 122231297
benzyl (4R)-2,2-dimethyl-4-[(3-nitrophenoxy)methyl]-1,3-oxazolidine-3-carboxylate
CID 74223527
(2S,5S)-5-[2-[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]ethyl]-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 135012792

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl 4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 170266997) is benzyl 4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl 4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl 4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(=O)Nc1cc(F)c(C)c(CCC2COC(C)(C)N2C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ACBBKZJSJBRWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-16-19(12-20(13-22(16)25)26-17(2)28)10-11-21-15-31-24(3,4)27(21)23(29)30-14-18-8-6-5-7-9-18/h5-9,12-13,21H,10-11,14-15H2,1-4H3,(H,26,28).
What are the key properties of benzyl 4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
benzyl 4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 428.50 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(5-acetamido-3-fluoro-2-methylphenyl)ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 170266997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).