tert-butyl 3-(5-acetamido-3-fluoro-2-methylphenyl)propanoate

C16H22FNO3 — CID 166490530

IUPACtert-butyl 3-(5-acetamido-3-fluoro-2-methylphenyl)propanoate
SMILESCC(=O)Nc1cc(F)c(C)c(CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22FNO3/c1-10-12(6-7-15(20)21-16(3,4)5)8-13(9-14(10)17)18-11(2)19/h8-9H,6-7H2,1-5H3,(H,18,19)
InChIKeyWJBUOIADXRMUGH-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl 3-(5-acetamido-3-fluoro-2-methylphenyl)propanoate

tert-butyl 3-(5-acetamido-3-fluoro-2-methylphenyl)propanoate (PubChem CID 166490530) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is tert-butyl 3-(5-acetamido-3-fluoro-2-methylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-acetamido-3-fluoro-2-methylphenyl)propanoate
PubChem CID166490530
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nametert-butyl 3-(5-acetamido-3-fluoro-2-methylphenyl)propanoate
SMILESCC(=O)Nc1cc(F)c(C)c(CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H22FNO3/c1-10-12(6-7-15(20)21-16(3,4)5)8-13(9-14(10)17)18-11(2)19/h8-9H,6-7H2,1-5H3,(H,18,19)
InChIKeyWJBUOIADXRMUGH-UHFFFAOYSA-N
XLogP3.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-(5-acetamido-3-fluoro-2-methylphenyl)propanoate 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

trifluoro-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]boranuide
CID 167741397
tert-butyl 3-[5-(fluoromethyl)-2-methylphenyl]propanoate
CID 58798437
methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58128950
tert-butyl 3-[(2,4,5-trifluorophenyl)methylamino]propanoate
CID 91127597
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 156541512
tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate
CID 106706994
tert-butyl 4-(2,6-difluoroanilino)-4-oxobutanoate
CID 106707000
tert-butyl 3-[2-(aminomethyl)-4-methoxyphenyl]propanoate
CID 142193799
tert-butyl 3-[2-methyl-5-(tritiooxymethyl)phenyl]propanoate
CID 58798427
tert-butyl 6-(3-fluoro-5-methylphenyl)-4-oxohexanoate
CID 58498148
methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 66936173
tert-butyl 3-(3,4-dichloroanilino)propanoate
CID 66783246

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-acetamido-3-fluoro-2-methylphenyl)propanoate?
The IUPAC name of tert-butyl 3-(5-acetamido-3-fluoro-2-methylphenyl)propanoate (CID 166490530) is tert-butyl 3-(5-acetamido-3-fluoro-2-methylphenyl)propanoate.
What is the SMILES notation for tert-butyl 3-(5-acetamido-3-fluoro-2-methylphenyl)propanoate?
The canonical SMILES for tert-butyl 3-(5-acetamido-3-fluoro-2-methylphenyl)propanoate is CC(=O)Nc1cc(F)c(C)c(CCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-(5-acetamido-3-fluoro-2-methylphenyl)propanoate?
The InChIKey is WJBUOIADXRMUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-10-12(6-7-15(20)21-16(3,4)5)8-13(9-14(10)17)18-11(2)19/h8-9H,6-7H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl 3-(5-acetamido-3-fluoro-2-methylphenyl)propanoate?
tert-butyl 3-(5-acetamido-3-fluoro-2-methylphenyl)propanoate has a molecular weight of 295.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-acetamido-3-fluoro-2-methylphenyl)propanoate is sourced from PubChem (CID 166490530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).