methyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate

C13H13F4NO3 — CID 61007496

IUPACmethyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C13H13F4NO3/c1-3-18(5-4-9(19)21-2)13(20)7-6-8(14)11(16)12(17)10(7)15/h6H,3-5H2,1-2H3
InChIKeyDSWSZSYMDJOTNJ-UHFFFAOYSA-N
MW307.24 g/mol
LogP2.27
Rot. Bonds5

About methyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate

methyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate (PubChem CID 61007496) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is methyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate
PubChem CID61007496
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Namemethyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)c1cc(F)c(F)c(F)c1F
InChIInChI=1S/C13H13F4NO3/c1-3-18(5-4-9(19)21-2)13(20)7-6-8(14)11(16)12(17)10(7)15/h6H,3-5H2,1-2H3
InChIKeyDSWSZSYMDJOTNJ-UHFFFAOYSA-N
XLogP2.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2,3,4,5-tetrafluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 79380809
methyl 3-[ethyl-(3-fluorobenzoyl)amino]propanoate
CID 54898552
methyl 3-[(3,5-dimethoxybenzoyl)-ethylamino]propanoate
CID 61007489
methyl 3-[ethyl-(2-fluoropyridine-4-carbonyl)amino]propanoate
CID 103633415
methyl 3-[(3,5-dichloro-2-iodobenzoyl)-ethylamino]propanoate
CID 61010031
methyl 3-[(3,4-dimethylbenzoyl)-ethylamino]propanoate
CID 54898933
3-[ethyl(2-methoxyethyl)carbamoyl]-4,5-difluorobenzenesulfonyl chloride
CID 65372146
methyl 3-[(2,5-difluorobenzoyl)-(2-methoxyethyl)amino]propanoate
CID 78958878
ethyl 2-[ethyl-(2,4,5-trifluoro-3-hydroxybenzoyl)amino]acetate
CID 61011714
methyl 3-[ethyl-[3-(trifluoromethyl)benzoyl]amino]propanoate
CID 61011016
methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate
CID 80973104
N-[2-[bis[2-[(2,3,4,5-tetrafluorobenzoyl)amino]ethyl]amino]ethyl]-2,3,4,5-tetrafluorobenzamide
CID 139198554

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate?
The IUPAC name of methyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate (CID 61007496) is methyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate?
The canonical SMILES for methyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate is CCN(CCC(=O)OC)C(=O)c1cc(F)c(F)c(F)c1F.
What is the InChIKey of methyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate?
The InChIKey is DSWSZSYMDJOTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3/c1-3-18(5-4-9(19)21-2)13(20)7-6-8(14)11(16)12(17)10(7)15/h6H,3-5H2,1-2H3.
What are the key properties of methyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate?
methyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate has a molecular weight of 307.24 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]propanoate is sourced from PubChem (CID 61007496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).