methyl (3S)-3-amino-3-(6-bromoquinolin-2-yl)propanoate

C13H13BrN2O2 — CID 165347669

IUPACmethyl (3S)-3-amino-3-(6-bromoquinolin-2-yl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc2cc(Br)ccc2n1
InChIInChI=1S/C13H13BrN2O2/c1-18-13(17)7-10(15)12-4-2-8-6-9(14)3-5-11(8)16-12/h2-6,10H,7,15H2,1H3/t10-/m0/s1
InChIKeyVIEQXYUXMBNNMD-JTQLQIEISA-N
MW309.16 g/mol
LogP2.56
Rot. Bonds3

About methyl (3S)-3-amino-3-(6-bromoquinolin-2-yl)propanoate

methyl (3S)-3-amino-3-(6-bromoquinolin-2-yl)propanoate (PubChem CID 165347669) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(6-bromoquinolin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(6-bromoquinolin-2-yl)propanoate
PubChem CID165347669
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Namemethyl (3S)-3-amino-3-(6-bromoquinolin-2-yl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc2cc(Br)ccc2n1
InChIInChI=1S/C13H13BrN2O2/c1-18-13(17)7-10(15)12-4-2-8-6-9(14)3-5-11(8)16-12/h2-6,10H,7,15H2,1H3/t10-/m0/s1
InChIKeyVIEQXYUXMBNNMD-JTQLQIEISA-N
XLogP2.56
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 61150230
ethyl 3-amino-3-quinolin-2-ylpropanoate
CID 64955956
methyl (3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propanoate
CID 171248588
methyl (3S)-3-amino-3-(3,5-dibromophenyl)propanoate;hydrochloride
CID 171244280
methyl (3R)-3-amino-3-naphthalen-2-ylpropanoate
CID 29059560
1-(6-bromoquinolin-2-yl)-3-methylbutan-1-ol
CID 118279687
methyl (3R)-3-amino-3-(5-hydroxy-2-pyridinyl)propanoate
CID 55276746
methyl 3-amino-3-(3,5-dibromo-2-pyridinyl)propanoate
CID 112704590
methyl (3R)-3-amino-3-(3-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 171256964
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
CID 116910232
methyl (3S)-3-amino-3-(3-bromo-4-methylphenyl)propanoate
CID 103694355
methyl (3S)-3-amino-3-(6-bromo-3-pyridinyl)propanoate
CID 165494395

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(6-bromoquinolin-2-yl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(6-bromoquinolin-2-yl)propanoate (CID 165347669) is methyl (3S)-3-amino-3-(6-bromoquinolin-2-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(6-bromoquinolin-2-yl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(6-bromoquinolin-2-yl)propanoate is COC(=O)C[C@H](N)c1ccc2cc(Br)ccc2n1.
What is the InChIKey of methyl (3S)-3-amino-3-(6-bromoquinolin-2-yl)propanoate?
The InChIKey is VIEQXYUXMBNNMD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-18-13(17)7-10(15)12-4-2-8-6-9(14)3-5-11(8)16-12/h2-6,10H,7,15H2,1H3/t10-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(6-bromoquinolin-2-yl)propanoate?
methyl (3S)-3-amino-3-(6-bromoquinolin-2-yl)propanoate has a molecular weight of 309.16 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(6-bromoquinolin-2-yl)propanoate is sourced from PubChem (CID 165347669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).