methyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate

C14H15ClN2O2 — CID 170883499

IUPACmethyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate
SMILESCOC(=O)C(N)Cc1cc2cccc(C)c2nc1Cl
InChIInChI=1S/C14H15ClN2O2/c1-8-4-3-5-9-6-10(13(15)17-12(8)9)7-11(16)14(18)19-2/h3-6,11H,7,16H2,1-2H3
InChIKeyUNNRFGRDICGNTC-UHFFFAOYSA-N
MW278.74 g/mol
LogP2.24
Rot. Bonds3

About methyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate

methyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate (PubChem CID 170883499) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is methyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate
PubChem CID170883499
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Namemethyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate
SMILESCOC(=O)C(N)Cc1cc2cccc(C)c2nc1Cl
InChIInChI=1S/C14H15ClN2O2/c1-8-4-3-5-9-6-10(13(15)17-12(8)9)7-11(16)14(18)19-2/h3-6,11H,7,16H2,1-2H3
InChIKeyUNNRFGRDICGNTC-UHFFFAOYSA-N
XLogP2.24
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-amino-3-(2-fluoro-3-methylphenyl)propanoate
CID 171238438
methyl (2S)-2-amino-3-naphthalen-1-ylpropanoate
CID 18714238
methyl (2S)-2-amino-3-(2,4-dimethylphenyl)propanoate
CID 91978759
methyl (2S)-2-amino-3-(4-amino-2-chloro-5-methylphenyl)propanoate
CID 171238553
methyl (2R)-2-amino-3-(3-chloro-2-fluorophenyl)propanoate
CID 171238083
methyl (2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 20846170
methyl (2R)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 15730454
methyl (2S)-2-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanoate
CID 171238453
N-[(2-chloro-8-methylquinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
CID 1457697
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
methyl (2R)-2-amino-3-(3-methyl-4-pyridinyl)propanoate
CID 55277902
methyl 2-amino-3-(3-bromo-2-hydroxyphenyl)propanoate
CID 170883663

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate?
The IUPAC name of methyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate (CID 170883499) is methyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate.
What is the SMILES notation for methyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate?
The canonical SMILES for methyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate is COC(=O)C(N)Cc1cc2cccc(C)c2nc1Cl.
What is the InChIKey of methyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate?
The InChIKey is UNNRFGRDICGNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-8-4-3-5-9-6-10(13(15)17-12(8)9)7-11(16)14(18)19-2/h3-6,11H,7,16H2,1-2H3.
What are the key properties of methyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate?
methyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate has a molecular weight of 278.74 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate is sourced from PubChem (CID 170883499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).