ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate

C12H14BrNO4 — CID 103830570

IUPACethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(Br)c(O)c1
InChIInChI=1S/C12H14BrNO4/c1-2-18-11(16)5-6-14-12(17)8-3-4-9(13)10(15)7-8/h3-4,7,15H,2,5-6H2,1H3,(H,14,17)
InChIKeyKTXYHCVHMLWAFF-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.84
Rot. Bonds5

About ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate

ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate (PubChem CID 103830570) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate
PubChem CID103830570
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Nameethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ccc(Br)c(O)c1
InChIInChI=1S/C12H14BrNO4/c1-2-18-11(16)5-6-14-12(17)8-3-4-9(13)10(15)7-8/h3-4,7,15H,2,5-6H2,1H3,(H,14,17)
InChIKeyKTXYHCVHMLWAFF-UHFFFAOYSA-N
XLogP1.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(6-bromonaphthalene-2-carbonyl)amino]propanoate
CID 115283275
4-bromo-N-(3-ethoxypropyl)-3-hydroxybenzamide
CID 103830425
ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
ethyl 3-[(3-bromo-5-chlorobenzoyl)amino]propanoate
CID 103826754
4-bromo-N-[2-(dimethylcarbamoylamino)ethyl]-3-hydroxybenzamide
CID 103958299
ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate
CID 103734908
4-bromo-3-hydroxy-N-(4-hydroxybutyl)benzamide
CID 107168307
ethyl 3-[(3,5-dichlorobenzoyl)amino]propanoate
CID 47437680
ethyl 3-[[3-(3-hydroxyprop-1-ynyl)-4-methylbenzoyl]amino]propanoate
CID 81458920
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222
ethyl 3-(3,4-dibromoanilino)propanoate
CID 23052858
4-bromo-3-hydroxy-N-(3-methylsulfonylpropyl)benzamide
CID 103830547

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate?
The IUPAC name of ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate (CID 103830570) is ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(Br)c(O)c1.
What is the InChIKey of ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate?
The InChIKey is KTXYHCVHMLWAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-2-18-11(16)5-6-14-12(17)8-3-4-9(13)10(15)7-8/h3-4,7,15H,2,5-6H2,1H3,(H,14,17).
What are the key properties of ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate?
ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate has a molecular weight of 316.15 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate is sourced from PubChem (CID 103830570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).