methyl (2S)-2-amino-3-(2-chloroquinolin-4-yl)propanoate

C13H13ClN2O2 — CID 15222401

IUPACmethyl (2S)-2-amino-3-(2-chloroquinolin-4-yl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cc(Cl)nc2ccccc12
InChIInChI=1S/C13H13ClN2O2/c1-18-13(17)10(15)6-8-7-12(14)16-11-5-3-2-4-9(8)11/h2-5,7,10H,6,15H2,1H3/t10-/m0/s1
InChIKeySASJTIDBOZYTSW-JTQLQIEISA-N
MW264.71 g/mol
LogP1.93
Rot. Bonds3

About methyl (2S)-2-amino-3-(2-chloroquinolin-4-yl)propanoate

methyl (2S)-2-amino-3-(2-chloroquinolin-4-yl)propanoate (PubChem CID 15222401) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(2-chloroquinolin-4-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(2-chloroquinolin-4-yl)propanoate
PubChem CID15222401
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Namemethyl (2S)-2-amino-3-(2-chloroquinolin-4-yl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cc(Cl)nc2ccccc12
InChIInChI=1S/C13H13ClN2O2/c1-18-13(17)10(15)6-8-7-12(14)16-11-5-3-2-4-9(8)11/h2-5,7,10H,6,15H2,1H3/t10-/m0/s1
InChIKeySASJTIDBOZYTSW-JTQLQIEISA-N
XLogP1.93
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(2-chloroquinolin-4-yl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(2-chloroquinolin-4-yl)propanoate (CID 15222401) is methyl (2S)-2-amino-3-(2-chloroquinolin-4-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(2-chloroquinolin-4-yl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(2-chloroquinolin-4-yl)propanoate is COC(=O)[C@@H](N)Cc1cc(Cl)nc2ccccc12.
What is the InChIKey of methyl (2S)-2-amino-3-(2-chloroquinolin-4-yl)propanoate?
The InChIKey is SASJTIDBOZYTSW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-18-13(17)10(15)6-8-7-12(14)16-11-5-3-2-4-9(8)11/h2-5,7,10H,6,15H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(2-chloroquinolin-4-yl)propanoate?
methyl (2S)-2-amino-3-(2-chloroquinolin-4-yl)propanoate has a molecular weight of 264.71 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(2-chloroquinolin-4-yl)propanoate is sourced from PubChem (CID 15222401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).