methyl 3-(8-bromo-1,2,3,4-tetrahydroquinolin-6-yl)propanoate

C13H16BrNO2 — CID 99991424

IUPACmethyl 3-(8-bromo-1,2,3,4-tetrahydroquinolin-6-yl)propanoate
SMILESCOC(=O)CCc1cc(Br)c2c(c1)CCCN2
InChIInChI=1S/C13H16BrNO2/c1-17-12(16)5-4-9-7-10-3-2-6-15-13(10)11(14)8-9/h7-8,15H,2-6H2,1H3
InChIKeyYKURHLDMNQKHNV-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.91
Rot. Bonds3

About methyl 3-(8-bromo-1,2,3,4-tetrahydroquinolin-6-yl)propanoate

methyl 3-(8-bromo-1,2,3,4-tetrahydroquinolin-6-yl)propanoate (PubChem CID 99991424) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is methyl 3-(8-bromo-1,2,3,4-tetrahydroquinolin-6-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(8-bromo-1,2,3,4-tetrahydroquinolin-6-yl)propanoate
PubChem CID99991424
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Namemethyl 3-(8-bromo-1,2,3,4-tetrahydroquinolin-6-yl)propanoate
SMILESCOC(=O)CCc1cc(Br)c2c(c1)CCCN2
InChIInChI=1S/C13H16BrNO2/c1-17-12(16)5-4-9-7-10-3-2-6-15-13(10)11(14)8-9/h7-8,15H,2-6H2,1H3
InChIKeyYKURHLDMNQKHNV-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)phenyl]propanoate
CID 59368851
8-bromo-N-methoxy-N-methyl-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 155102640
methyl 3-(4-amino-3-bromophenyl)propanoate
CID 15486660
methyl 3-(2,3-dihydro-1H-isoindol-5-yl)propanoate
CID 115104742
ethyl 3-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate
CID 23003903
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl (5E)-4-oxo-5-pyrrolidin-2-ylidenepentanoate
CID 5370216
methyl 3-(3-amino-4-bromophenyl)propanoate
CID 84709341
methyl 3-(3-bromo-4-propoxyphenyl)propanoate
CID 11449462
methyl 3-(1,2,3,4-tetrahydroquinolin-7-ylsulfamoyl)propanoate
CID 63931457
methyl 3-pyridin-4-ylpropanoate
CID 3704115
methyl 3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]propanoate
CID 14401625

Frequently Asked Questions

What is the IUPAC name of methyl 3-(8-bromo-1,2,3,4-tetrahydroquinolin-6-yl)propanoate?
The IUPAC name of methyl 3-(8-bromo-1,2,3,4-tetrahydroquinolin-6-yl)propanoate (CID 99991424) is methyl 3-(8-bromo-1,2,3,4-tetrahydroquinolin-6-yl)propanoate.
What is the SMILES notation for methyl 3-(8-bromo-1,2,3,4-tetrahydroquinolin-6-yl)propanoate?
The canonical SMILES for methyl 3-(8-bromo-1,2,3,4-tetrahydroquinolin-6-yl)propanoate is COC(=O)CCc1cc(Br)c2c(c1)CCCN2.
What is the InChIKey of methyl 3-(8-bromo-1,2,3,4-tetrahydroquinolin-6-yl)propanoate?
The InChIKey is YKURHLDMNQKHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-17-12(16)5-4-9-7-10-3-2-6-15-13(10)11(14)8-9/h7-8,15H,2-6H2,1H3.
What are the key properties of methyl 3-(8-bromo-1,2,3,4-tetrahydroquinolin-6-yl)propanoate?
methyl 3-(8-bromo-1,2,3,4-tetrahydroquinolin-6-yl)propanoate has a molecular weight of 298.18 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(8-bromo-1,2,3,4-tetrahydroquinolin-6-yl)propanoate is sourced from PubChem (CID 99991424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).