ethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate

C13H16FNO3 — CID 80717900

IUPACethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1cccc(C)c1F
InChIInChI=1S/C13H16FNO3/c1-4-18-13(17)9(3)15-12(16)10-7-5-6-8(2)11(10)14/h5-7,9H,4H2,1-3H3,(H,15,16)
InChIKeyVDAFYXSFFYPPTL-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.82
Rot. Bonds4

About ethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate

ethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate (PubChem CID 80717900) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is ethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate
PubChem CID80717900
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Nameethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1cccc(C)c1F
InChIInChI=1S/C13H16FNO3/c1-4-18-13(17)9(3)15-12(16)10-7-5-6-8(2)11(10)14/h5-7,9H,4H2,1-3H3,(H,15,16)
InChIKeyVDAFYXSFFYPPTL-UHFFFAOYSA-N
XLogP1.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-2-[(2-aminobenzoyl)amino]propanoate
CID 59756243
2-fluoro-3-methyl-N-octan-2-ylbenzamide
CID 81480572
N-(4-amino-3-methylbutan-2-yl)-2-fluoro-3-methylbenzamide
CID 113485144
ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate
CID 88537650
ethyl 2-[[2-(ethylamino)benzoyl]amino]propanoate
CID 63108435
2-fluoro-3-methyl-N-propan-2-yloxybenzamide
CID 130778652
N-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide
CID 83179699
ethyl 2-[(5-fluoro-2-hydroxybenzoyl)amino]propanoate
CID 115298966
N-[1-(dimethylamino)propan-2-yl]-2-fluoro-3-methylbenzamide
CID 82946104
ethyl 2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
CID 61498783
2-fluoro-N-hex-1-yn-3-yl-3-methylbenzamide
CID 103528693
ethyl 2-[(3,4,5-trifluorobenzoyl)amino]propanoate
CID 63186715

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate?
The IUPAC name of ethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate (CID 80717900) is ethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate is CCOC(=O)C(C)NC(=O)c1cccc(C)c1F.
What is the InChIKey of ethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate?
The InChIKey is VDAFYXSFFYPPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-4-18-13(17)9(3)15-12(16)10-7-5-6-8(2)11(10)14/h5-7,9H,4H2,1-3H3,(H,15,16).
What are the key properties of ethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate?
ethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate has a molecular weight of 253.27 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-fluoro-3-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 80717900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).