ethyl (2S)-2-bromo-3-(7-fluoro-2-methoxyquinolin-8-yl)propanoate

C15H15BrFNO3 — CID 87522904

IUPACethyl (2S)-2-bromo-3-(7-fluoro-2-methoxyquinolin-8-yl)propanoate
SMILESCCOC(=O)[C@@H](Br)Cc1c(F)ccc2ccc(OC)nc12
InChIInChI=1S/C15H15BrFNO3/c1-3-21-15(19)11(16)8-10-12(17)6-4-9-5-7-13(20-2)18-14(9)10/h4-7,11H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyBORRKJKODBPQTA-NSHDSACASA-N
MW356.19 g/mol
LogP3.25
Rot. Bonds5

About ethyl (2S)-2-bromo-3-(7-fluoro-2-methoxyquinolin-8-yl)propanoate

ethyl (2S)-2-bromo-3-(7-fluoro-2-methoxyquinolin-8-yl)propanoate (PubChem CID 87522904) has the molecular formula C15H15BrFNO3 and a molecular weight of 356.19 g/mol. Its IUPAC name is ethyl (2S)-2-bromo-3-(7-fluoro-2-methoxyquinolin-8-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-bromo-3-(7-fluoro-2-methoxyquinolin-8-yl)propanoate
PubChem CID87522904
Molecular FormulaC15H15BrFNO3
Molecular Weight356.19 g/mol
Exact Mass355.02
IUPAC Nameethyl (2S)-2-bromo-3-(7-fluoro-2-methoxyquinolin-8-yl)propanoate
SMILESCCOC(=O)[C@@H](Br)Cc1c(F)ccc2ccc(OC)nc12
InChIInChI=1S/C15H15BrFNO3/c1-3-21-15(19)11(16)8-10-12(17)6-4-9-5-7-13(20-2)18-14(9)10/h4-7,11H,3,8H2,1-2H3/t11-/m0/s1
InChIKeyBORRKJKODBPQTA-NSHDSACASA-N
XLogP3.25
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.19
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-3-(7-fluoro-2-methoxyquinolin-8-yl)-2-hydroxypropanoate
CID 68631923
ethyl (2S,3R)-3-(7-fluoro-2-methoxyquinolin-8-yl)-2,3-dihydroxypropanoate
CID 68630515
(7-fluoro-2-methoxyquinolin-8-yl) propanoate
CID 90871559
7-fluoro-2-methoxy-8-methylquinoline
CID 67547364
ethyl 2-bromo-3-(2,3,4,5,6-pentafluorophenyl)propanoate
CID 83197488
(1S)-1-[(2S,5R)-5-aminooxan-2-yl]-2-(7-fluoro-2-methoxyquinolin-8-yl)ethanol
CID 67432307
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
ethyl 2-bromo-3-(5-chloro-2-fluorophenyl)propanoate
CID 83197938
ethyl 2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-oxobutanoate
CID 90362983
ethyl 2-bromo-3-(2-bromo-4,6-difluorophenyl)propanoate
CID 83197948
ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
CID 83197556
ethyl (2R)-2-bromo-3-(4-chlorophenyl)propanoate
CID 2313752

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-bromo-3-(7-fluoro-2-methoxyquinolin-8-yl)propanoate?
The IUPAC name of ethyl (2S)-2-bromo-3-(7-fluoro-2-methoxyquinolin-8-yl)propanoate (CID 87522904) is ethyl (2S)-2-bromo-3-(7-fluoro-2-methoxyquinolin-8-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-bromo-3-(7-fluoro-2-methoxyquinolin-8-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-bromo-3-(7-fluoro-2-methoxyquinolin-8-yl)propanoate is CCOC(=O)[C@@H](Br)Cc1c(F)ccc2ccc(OC)nc12.
What is the InChIKey of ethyl (2S)-2-bromo-3-(7-fluoro-2-methoxyquinolin-8-yl)propanoate?
The InChIKey is BORRKJKODBPQTA-NSHDSACASA-N. The full InChI is InChI=1S/C15H15BrFNO3/c1-3-21-15(19)11(16)8-10-12(17)6-4-9-5-7-13(20-2)18-14(9)10/h4-7,11H,3,8H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-bromo-3-(7-fluoro-2-methoxyquinolin-8-yl)propanoate?
ethyl (2S)-2-bromo-3-(7-fluoro-2-methoxyquinolin-8-yl)propanoate has a molecular weight of 356.19 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-bromo-3-(7-fluoro-2-methoxyquinolin-8-yl)propanoate is sourced from PubChem (CID 87522904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).