benzyl 2-acetamido-3-(4-fluorophenyl)propanoate

C18H18FNO3 — CID 5239955

IUPACbenzyl 2-acetamido-3-(4-fluorophenyl)propanoate
SMILESCC(=O)NC(Cc1ccc(F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18FNO3/c1-13(21)20-17(11-14-7-9-16(19)10-8-14)18(22)23-12-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,20,21)
InChIKeyWQABQPXDIQJIFM-UHFFFAOYSA-N
MW315.34 g/mol
LogP2.62
Rot. Bonds6

About benzyl 2-acetamido-3-(4-fluorophenyl)propanoate

benzyl 2-acetamido-3-(4-fluorophenyl)propanoate (PubChem CID 5239955) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is benzyl 2-acetamido-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namebenzyl 2-acetamido-3-(4-fluorophenyl)propanoate
PubChem CID5239955
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Namebenzyl 2-acetamido-3-(4-fluorophenyl)propanoate
SMILESCC(=O)NC(Cc1ccc(F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18FNO3/c1-13(21)20-17(11-14-7-9-16(19)10-8-14)18(22)23-12-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,20,21)
InChIKeyWQABQPXDIQJIFM-UHFFFAOYSA-N
XLogP2.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 2318
CID 2318
CID 107751
CID 107751
CID 198015
CID 198015
CID 60561
CID 60561
CID 72430
CID 72430
CID 122019
CID 122019
CID 70878
CID 70878
CID 3086546
CID 3086546
CID 114619
CID 114619
CID 7272330
CID 7272330
CID 100081
CID 100081
CID 675678
CID 675678

Frequently Asked Questions

What is the IUPAC name of benzyl 2-acetamido-3-(4-fluorophenyl)propanoate?
The IUPAC name of benzyl 2-acetamido-3-(4-fluorophenyl)propanoate (CID 5239955) is benzyl 2-acetamido-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for benzyl 2-acetamido-3-(4-fluorophenyl)propanoate?
The canonical SMILES for benzyl 2-acetamido-3-(4-fluorophenyl)propanoate is CC(=O)NC(Cc1ccc(F)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-acetamido-3-(4-fluorophenyl)propanoate?
The InChIKey is WQABQPXDIQJIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-13(21)20-17(11-14-7-9-16(19)10-8-14)18(22)23-12-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,20,21).
What are the key properties of benzyl 2-acetamido-3-(4-fluorophenyl)propanoate?
benzyl 2-acetamido-3-(4-fluorophenyl)propanoate has a molecular weight of 315.34 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-acetamido-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 5239955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).