methyl 3-[4-acetyl-2-fluoro-N-(2-methoxyethyl)anilino]propanoate

C15H20FNO4 — CID 115538096

IUPACmethyl 3-[4-acetyl-2-fluoro-N-(2-methoxyethyl)anilino]propanoate
SMILESCOCCN(CCC(=O)OC)c1ccc(C(C)=O)cc1F
InChIInChI=1S/C15H20FNO4/c1-11(18)12-4-5-14(13(16)10-12)17(8-9-20-2)7-6-15(19)21-3/h4-5,10H,6-9H2,1-3H3
InChIKeyAECXDAGDCKSTRZ-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.04
Rot. Bonds8

About methyl 3-[4-acetyl-2-fluoro-N-(2-methoxyethyl)anilino]propanoate

methyl 3-[4-acetyl-2-fluoro-N-(2-methoxyethyl)anilino]propanoate (PubChem CID 115538096) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is methyl 3-[4-acetyl-2-fluoro-N-(2-methoxyethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-acetyl-2-fluoro-N-(2-methoxyethyl)anilino]propanoate
PubChem CID115538096
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Namemethyl 3-[4-acetyl-2-fluoro-N-(2-methoxyethyl)anilino]propanoate
SMILESCOCCN(CCC(=O)OC)c1ccc(C(C)=O)cc1F
InChIInChI=1S/C15H20FNO4/c1-11(18)12-4-5-14(13(16)10-12)17(8-9-20-2)7-6-15(19)21-3/h4-5,10H,6-9H2,1-3H3
InChIKeyAECXDAGDCKSTRZ-UHFFFAOYSA-N
XLogP2.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-acetyl-2-fluoro-N-(2-methoxyethyl)anilino]propanoate?
The IUPAC name of methyl 3-[4-acetyl-2-fluoro-N-(2-methoxyethyl)anilino]propanoate (CID 115538096) is methyl 3-[4-acetyl-2-fluoro-N-(2-methoxyethyl)anilino]propanoate.
What is the SMILES notation for methyl 3-[4-acetyl-2-fluoro-N-(2-methoxyethyl)anilino]propanoate?
The canonical SMILES for methyl 3-[4-acetyl-2-fluoro-N-(2-methoxyethyl)anilino]propanoate is COCCN(CCC(=O)OC)c1ccc(C(C)=O)cc1F.
What is the InChIKey of methyl 3-[4-acetyl-2-fluoro-N-(2-methoxyethyl)anilino]propanoate?
The InChIKey is AECXDAGDCKSTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-11(18)12-4-5-14(13(16)10-12)17(8-9-20-2)7-6-15(19)21-3/h4-5,10H,6-9H2,1-3H3.
What are the key properties of methyl 3-[4-acetyl-2-fluoro-N-(2-methoxyethyl)anilino]propanoate?
methyl 3-[4-acetyl-2-fluoro-N-(2-methoxyethyl)anilino]propanoate has a molecular weight of 297.33 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-acetyl-2-fluoro-N-(2-methoxyethyl)anilino]propanoate is sourced from PubChem (CID 115538096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).