ethyl 3-[(2-bromo-5-fluorobenzoyl)amino]propanoate

C12H13BrFNO3 — CID 47348472

IUPACethyl 3-[(2-bromo-5-fluorobenzoyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C12H13BrFNO3/c1-2-18-11(16)5-6-15-12(17)9-7-8(14)3-4-10(9)13/h3-4,7H,2,5-6H2,1H3,(H,15,17)
InChIKeyIVMQUUXQOAJDIM-UHFFFAOYSA-N
MW318.14 g/mol
LogP2.27
Rot. Bonds5

About ethyl 3-[(2-bromo-5-fluorobenzoyl)amino]propanoate

ethyl 3-[(2-bromo-5-fluorobenzoyl)amino]propanoate (PubChem CID 47348472) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is ethyl 3-[(2-bromo-5-fluorobenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-bromo-5-fluorobenzoyl)amino]propanoate
PubChem CID47348472
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Nameethyl 3-[(2-bromo-5-fluorobenzoyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C12H13BrFNO3/c1-2-18-11(16)5-6-15-12(17)9-7-8(14)3-4-10(9)13/h3-4,7H,2,5-6H2,1H3,(H,15,17)
InChIKeyIVMQUUXQOAJDIM-UHFFFAOYSA-N
XLogP2.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Bromohippuric acid
CID 133721
3-bromo-N-propylbenzamide
CID 3118655
2-Bromo-N-methylbenzamide
CID 264945
Ethyl 3-(2-bromobenzamido)propanoate
CID 662128
N-benzyl-2-bromobenzamide
CID 687458
2-bromo-N-(2-phenylethyl)benzamide
CID 673840
Benzamide, 3-bromo-N-allyl-
CID 2054582
N-Allyl-2-bromobenzamide
CID 1591515
N-(4-Bromobenzoyl)-beta-alanine
CID 603875
6-(2-Bromo-benzoylamino)-hexanoic acid
CID 1904929
N-allyl-3-bromo-4-methylbenzamide
CID 2982332
ethyl N-(o-bromobenzoyl)aminoacetate
CID 603150

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-bromo-5-fluorobenzoyl)amino]propanoate?
The IUPAC name of ethyl 3-[(2-bromo-5-fluorobenzoyl)amino]propanoate (CID 47348472) is ethyl 3-[(2-bromo-5-fluorobenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(2-bromo-5-fluorobenzoyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(2-bromo-5-fluorobenzoyl)amino]propanoate is CCOC(=O)CCNC(=O)c1cc(F)ccc1Br.
What is the InChIKey of ethyl 3-[(2-bromo-5-fluorobenzoyl)amino]propanoate?
The InChIKey is IVMQUUXQOAJDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-2-18-11(16)5-6-15-12(17)9-7-8(14)3-4-10(9)13/h3-4,7H,2,5-6H2,1H3,(H,15,17).
What are the key properties of ethyl 3-[(2-bromo-5-fluorobenzoyl)amino]propanoate?
ethyl 3-[(2-bromo-5-fluorobenzoyl)amino]propanoate has a molecular weight of 318.14 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-bromo-5-fluorobenzoyl)amino]propanoate is sourced from PubChem (CID 47348472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).