ethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate

C15H18FNO3 — CID 78978449

IUPACethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C15H18FNO3/c1-4-8-17(10-14(18)20-5-2)15(19)12-7-6-11(3)13(16)9-12/h4,6-7,9H,1,5,8,10H2,2-3H3
InChIKeyQBSRWMHHOOYULM-UHFFFAOYSA-N
MW279.31 g/mol
LogP2.33
Rot. Bonds6

About ethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate

ethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate (PubChem CID 78978449) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is ethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate
PubChem CID78978449
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Nameethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)c1ccc(C)c(F)c1
InChIInChI=1S/C15H18FNO3/c1-4-8-17(10-14(18)20-5-2)15(19)12-7-6-11(3)13(16)9-12/h4,6-7,9H,1,5,8,10H2,2-3H3
InChIKeyQBSRWMHHOOYULM-UHFFFAOYSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-fluoro-3-methoxybenzoyl)-prop-2-enylamino]acetate
CID 81013907
ethyl 2-[(3-fluoro-4-methylbenzoyl)-methylamino]acetate
CID 55003691
ethyl 2-[1,3-dihydro-2-benzofuran-5-carbonyl(prop-2-enyl)amino]acetate
CID 78986459
ethyl 2-[(4-hydroxy-2-methylbenzoyl)-prop-2-enylamino]acetate
CID 103874553
ethyl 2-[[4-(methylsulfanylmethyl)benzoyl]-prop-2-enylamino]acetate
CID 78978188
ethyl 2-[3H-benzimidazole-5-carbonyl(prop-2-enyl)amino]acetate
CID 115538918
ethyl 2-[prop-2-enyl(thiophene-3-carbonyl)amino]acetate
CID 78978395
N-ethyl-3,4-difluoro-N-prop-2-enylbenzamide
CID 84559876
ethyl 2-[(1,5-dimethylpyrrole-2-carbonyl)-prop-2-enylamino]acetate
CID 113331339
ethyl 2-[(5-fluoropyridine-2-carbonyl)-prop-2-enylamino]acetate
CID 113411906
ethyl 2-[(4-chloro-2-hydroxybenzoyl)-prop-2-enylamino]acetate
CID 78978801
ethyl 2-[1,2-oxazole-3-carbonyl(prop-2-enyl)amino]acetate
CID 79001277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate (CID 78978449) is ethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)C(=O)c1ccc(C)c(F)c1.
What is the InChIKey of ethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate?
The InChIKey is QBSRWMHHOOYULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-4-8-17(10-14(18)20-5-2)15(19)12-7-6-11(3)13(16)9-12/h4,6-7,9H,1,5,8,10H2,2-3H3.
What are the key properties of ethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate?
ethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate has a molecular weight of 279.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-fluoro-4-methylbenzoyl)-prop-2-enylamino]acetate is sourced from PubChem (CID 78978449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).