methyl 3-[(3-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]propanoate

C14H17ClFNO4 — CID 80999485

IUPACmethyl 3-[(3-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C14H17ClFNO4/c1-20-9-8-17(7-6-12(18)21-2)14(19)10-4-3-5-11(15)13(10)16/h3-5H,6-9H2,1-2H3
InChIKeyIHZLANDLAYJJRZ-UHFFFAOYSA-N
MW317.74 g/mol
LogP2.13
Rot. Bonds7

About methyl 3-[(3-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]propanoate

methyl 3-[(3-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]propanoate (PubChem CID 80999485) has the molecular formula C14H17ClFNO4 and a molecular weight of 317.74 g/mol. Its IUPAC name is methyl 3-[(3-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]propanoate
PubChem CID80999485
Molecular FormulaC14H17ClFNO4
Molecular Weight317.74 g/mol
Exact Mass317.08
IUPAC Namemethyl 3-[(3-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C14H17ClFNO4/c1-20-9-8-17(7-6-12(18)21-2)14(19)10-4-3-5-11(15)13(10)16/h3-5H,6-9H2,1-2H3
InChIKeyIHZLANDLAYJJRZ-UHFFFAOYSA-N
XLogP2.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(3-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]propanoate 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-[(3-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]propanoate?
The IUPAC name of methyl 3-[(3-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]propanoate (CID 80999485) is methyl 3-[(3-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(3-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(3-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]propanoate is COCCN(CCC(=O)OC)C(=O)c1cccc(Cl)c1F.
What is the InChIKey of methyl 3-[(3-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]propanoate?
The InChIKey is IHZLANDLAYJJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO4/c1-20-9-8-17(7-6-12(18)21-2)14(19)10-4-3-5-11(15)13(10)16/h3-5H,6-9H2,1-2H3.
What are the key properties of methyl 3-[(3-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]propanoate?
methyl 3-[(3-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]propanoate has a molecular weight of 317.74 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-2-fluorobenzoyl)-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 80999485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).