ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate

C13H16BrNO5 — CID 66204297

IUPACethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate
SMILESCCOC(=O)C(NC=O)C(O)c1cc(Br)ccc1OC
InChIInChI=1S/C13H16BrNO5/c1-3-20-13(18)11(15-7-16)12(17)9-6-8(14)4-5-10(9)19-2/h4-7,11-12,17H,3H2,1-2H3,(H,15,16)
InChIKeyNGQAGCZMUZNDKS-UHFFFAOYSA-N
MW346.18 g/mol
LogP1.17
Rot. Bonds7

About ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate

ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate (PubChem CID 66204297) has the molecular formula C13H16BrNO5 and a molecular weight of 346.18 g/mol. Its IUPAC name is ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate
PubChem CID66204297
Molecular FormulaC13H16BrNO5
Molecular Weight346.18 g/mol
Exact Mass345.02
IUPAC Nameethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate
SMILESCCOC(=O)C(NC=O)C(O)c1cc(Br)ccc1OC
InChIInChI=1S/C13H16BrNO5/c1-3-20-13(18)11(15-7-16)12(17)9-6-8(14)4-5-10(9)19-2/h4-7,11-12,17H,3H2,1-2H3,(H,15,16)
InChIKeyNGQAGCZMUZNDKS-UHFFFAOYSA-N
XLogP1.17
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(5-bromo-2-methoxyphenyl)-hydroxymethyl]butanoate
CID 55071982
ethyl (2S)-2-(5-bromo-2-methoxyphenyl)-3-hydroxypropanoate
CID 102076818
ethyl 2-(5-bromo-2-methoxyphenyl)-2-(prop-2-enylamino)acetate
CID 62353678
ethyl (3R)-3-amino-3-(5-bromo-2-methoxyphenyl)-2-fluoropropanoate
CID 171240179
1-(5-bromo-2-methoxyphenyl)-2-methylbutan-1-ol
CID 61101002
2-(aminomethyl)-1-(5-bromo-2-methoxyphenyl)pentan-1-ol
CID 79415351
ethyl 3-(5-bromo-2-methoxyphenyl)-2,2-difluoro-3-hydroxypropanoate
CID 62397967
diethyl 2-[2-(5-bromo-2-methoxyphenyl)-3-(methoxycarbonylamino)propyl]propanedioate
CID 101435300
2-(5-bromo-2-methoxyphenyl)-2-(ethylamino)acetic acid
CID 43753884
(5-bromo-2-methoxyphenyl)-(methylamino)methanol
CID 116954641
1-(5-bromo-2-methoxyphenyl)-2,2-dichloroethanol
CID 164892127
1-(5-bromo-2-methoxyphenyl)-2-chloropropan-1-ol
CID 116863652

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate (CID 66204297) is ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate is CCOC(=O)C(NC=O)C(O)c1cc(Br)ccc1OC.
What is the InChIKey of ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate?
The InChIKey is NGQAGCZMUZNDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5/c1-3-20-13(18)11(15-7-16)12(17)9-6-8(14)4-5-10(9)19-2/h4-7,11-12,17H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate?
ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate has a molecular weight of 346.18 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-bromo-2-methoxyphenyl)-2-formamido-3-hydroxypropanoate is sourced from PubChem (CID 66204297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).