methyl 3-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]-methylamino]-3-oxopropanoate

C14H16FNO5 — CID 175908550

IUPACmethyl 3-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]-methylamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)C(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C14H16FNO5/c1-16(11(17)8-12(18)20-2)13(14(19)21-3)9-4-6-10(15)7-5-9/h4-7,13H,8H2,1-3H3
InChIKeySWRMUIZAULHIIX-UHFFFAOYSA-N
MW297.28 g/mol
LogP1.06
Rot. Bonds5

About methyl 3-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]-methylamino]-3-oxopropanoate

methyl 3-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]-methylamino]-3-oxopropanoate (PubChem CID 175908550) has the molecular formula C14H16FNO5 and a molecular weight of 297.28 g/mol. Its IUPAC name is methyl 3-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]-methylamino]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]-methylamino]-3-oxopropanoate
PubChem CID175908550
Molecular FormulaC14H16FNO5
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Namemethyl 3-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]-methylamino]-3-oxopropanoate
SMILESCOC(=O)CC(=O)N(C)C(C(=O)OC)c1ccc(F)cc1
InChIInChI=1S/C14H16FNO5/c1-16(11(17)8-12(18)20-2)13(14(19)21-3)9-4-6-10(15)7-5-9/h4-7,13H,8H2,1-3H3
InChIKeySWRMUIZAULHIIX-UHFFFAOYSA-N
XLogP1.06
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 3-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]-methylamino]-3-oxopropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]-methylamino]-3-oxopropanoate?
The IUPAC name of methyl 3-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]-methylamino]-3-oxopropanoate (CID 175908550) is methyl 3-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]-methylamino]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]-methylamino]-3-oxopropanoate?
The canonical SMILES for methyl 3-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]-methylamino]-3-oxopropanoate is COC(=O)CC(=O)N(C)C(C(=O)OC)c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]-methylamino]-3-oxopropanoate?
The InChIKey is SWRMUIZAULHIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO5/c1-16(11(17)8-12(18)20-2)13(14(19)21-3)9-4-6-10(15)7-5-9/h4-7,13H,8H2,1-3H3.
What are the key properties of methyl 3-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]-methylamino]-3-oxopropanoate?
methyl 3-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]-methylamino]-3-oxopropanoate has a molecular weight of 297.28 g/mol, XLogP of 1.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(4-fluorophenyl)-2-methoxy-2-oxoethyl]-methylamino]-3-oxopropanoate is sourced from PubChem (CID 175908550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).