ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate

C12H13F2NO3 — CID 110474199

IUPACethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NO3/c1-2-18-12(17)6-11(16)15-7-8-3-4-9(13)10(14)5-8/h3-5H,2,6-7H2,1H3,(H,15,16)
InChIKeyDDTNSWACLJHBEU-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.53
Rot. Bonds5

About ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate

ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate (PubChem CID 110474199) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate
PubChem CID110474199
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Nameethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C12H13F2NO3/c1-2-18-12(17)6-11(16)15-7-8-3-4-9(13)10(14)5-8/h3-5H,2,6-7H2,1H3,(H,15,16)
InChIKeyDDTNSWACLJHBEU-UHFFFAOYSA-N
XLogP1.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[(3,4-difluorophenyl)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

Related Compounds

ethyl 3-[(3-chlorophenyl)methylamino]-3-oxopropanoate
CID 154305485
ethyl 3-[(3-aminophenyl)methylamino]-3-oxopropanoate
CID 110480910
N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
CID 110781014
N-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide
CID 59099086
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
N-[(3,4-difluorophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686762
1-amino-N-[(3,4-difluorophenyl)methyl]cyclopropane-1-carboxamide
CID 65465374
N-[(3,4-difluorophenyl)methyl]-2-phenylacetamide
CID 110781029
ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate
CID 60637699
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
3-[(3,4-difluorophenyl)methyl]-1,1-diethylurea
CID 115593148
N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide
CID 54966098

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate (CID 110474199) is ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate is CCOC(=O)CC(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate?
The InChIKey is DDTNSWACLJHBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-2-18-12(17)6-11(16)15-7-8-3-4-9(13)10(14)5-8/h3-5H,2,6-7H2,1H3,(H,15,16).
What are the key properties of ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate?
ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate has a molecular weight of 257.24 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate is sourced from PubChem (CID 110474199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).