ethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate

C12H15FN2O3 — CID 62680799

IUPACethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H15FN2O3/c1-3-18-11(16)7-15(2)12(17)8-4-5-10(14)9(13)6-8/h4-6H,3,7,14H2,1-2H3
InChIKeyJNBWARZRNZXKRD-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.04
Rot. Bonds4

About ethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate

ethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate (PubChem CID 62680799) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is ethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate
PubChem CID62680799
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Nameethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C12H15FN2O3/c1-3-18-11(16)7-15(2)12(17)8-4-5-10(14)9(13)6-8/h4-6H,3,7,14H2,1-2H3
InChIKeyJNBWARZRNZXKRD-UHFFFAOYSA-N
XLogP1.04
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate
CID 55003691
ethyl 2-[(4-fluorobenzoyl)-methylamino]acetate
CID 54785133
4-amino-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide
CID 55228481
ethyl 2-[(3-hydroxy-4-iodobenzoyl)-methylamino]acetate
CID 113434712
4-amino-3-fluoro-N-methyl-N-(2-phenylethyl)benzamide
CID 62680430
ethyl 2-[(2-fluoro-4-hydroxybenzoyl)-methylamino]acetate
CID 113355630
4-amino-3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 62682971
ethyl 2-[(4-amino-3-fluorophenyl)sulfonyl-ethylamino]acetate
CID 82844557
4-amino-3-fluoro-N-methyl-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 106913755
4-amino-N-[(4-bromophenyl)methyl]-3-fluoro-N-methylbenzamide
CID 62680598
4-amino-N-(cyclobutylmethyl)-3-fluoro-N-methylbenzamide
CID 62862148
ethyl 2-[methyl-(4-phenylbenzoyl)amino]acetate
CID 54785078

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate (CID 62680799) is ethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate is CCOC(=O)CN(C)C(=O)c1ccc(N)c(F)c1.
What is the InChIKey of ethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate?
The InChIKey is JNBWARZRNZXKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-3-18-11(16)7-15(2)12(17)8-4-5-10(14)9(13)6-8/h4-6H,3,7,14H2,1-2H3.
What are the key properties of ethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate?
ethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate has a molecular weight of 254.26 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-amino-3-fluorobenzoyl)-methylamino]acetate is sourced from PubChem (CID 62680799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).