ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate

C12H15BrFNO4 — CID 171243943

IUPACethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@H](N)c1cc(Br)cc(OC)c1O
InChIInChI=1S/C12H15BrFNO4/c1-3-19-12(17)9(14)10(15)7-4-6(13)5-8(18-2)11(7)16/h4-5,9-10,16H,3,15H2,1-2H3/t9?,10-/m1/s1
InChIKeyLDKOJRMTDNGQTL-QVDQXJPCSA-N
MW336.16 g/mol
LogP2.06
Rot. Bonds5

About ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate

ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate (PubChem CID 171243943) has the molecular formula C12H15BrFNO4 and a molecular weight of 336.16 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate
PubChem CID171243943
Molecular FormulaC12H15BrFNO4
Molecular Weight336.16 g/mol
Exact Mass335.02
IUPAC Nameethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@H](N)c1cc(Br)cc(OC)c1O
InChIInChI=1S/C12H15BrFNO4/c1-3-19-12(17)9(14)10(15)7-4-6(13)5-8(18-2)11(7)16/h4-5,9-10,16H,3,15H2,1-2H3/t9?,10-/m1/s1
InChIKeyLDKOJRMTDNGQTL-QVDQXJPCSA-N
XLogP2.06
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-amino-3-(5-bromo-2-methoxyphenyl)-2-fluoropropanoate
CID 171240179
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)propanoate
CID 171212910
ethyl (3S)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanoate;hydrochloride
CID 171251821
ethyl (3S)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2,2-difluoropropanoate
CID 171250660
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-3-methoxyphenyl)propanoate
CID 171243721
ethyl (3R)-3-amino-3-(2-bromo-4,5-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171239121
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4-bromo-6-methoxyphenol
CID 131422660
2-[(1R)-1-amino-3-fluoropropyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212888
2-[(1S)-1-amino-2-fluoroethyl]-4-bromo-6-methoxyphenol;hydrochloride
CID 171212860
4-bromo-2-[(1R)-1,3-diaminopropyl]-6-methoxyphenol;hydrochloride
CID 171212863
ethyl (3S)-3-amino-2-fluoro-3-(4-hydroxy-2,6-dimethoxyphenyl)propanoate;hydrochloride
CID 171248752
ethyl (3S)-3-amino-3-(2,5-dimethoxyphenyl)-2-fluoropropanoate
CID 171246365

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate?
The IUPAC name of ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate (CID 171243943) is ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate is CCOC(=O)C(F)[C@H](N)c1cc(Br)cc(OC)c1O.
What is the InChIKey of ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate?
The InChIKey is LDKOJRMTDNGQTL-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H15BrFNO4/c1-3-19-12(17)9(14)10(15)7-4-6(13)5-8(18-2)11(7)16/h4-5,9-10,16H,3,15H2,1-2H3/t9?,10-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate?
ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate has a molecular weight of 336.16 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-fluoropropanoate is sourced from PubChem (CID 171243943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).