methyl (2R)-2-amino-2-(2-chloroquinolin-3-yl)acetate;hydrochloride

C12H12Cl2N2O2 — CID 171234856

IUPACmethyl (2R)-2-amino-2-(2-chloroquinolin-3-yl)acetate;hydrochloride
SMILESCOC(=O)[C@H](N)c1cc2ccccc2nc1Cl.Cl
InChIInChI=1S/C12H11ClN2O2.ClH/c1-17-12(16)10(14)8-6-7-4-2-3-5-9(7)15-11(8)13;/h2-6,10H,14H2,1H3;1H/t10-;/m1./s1
InChIKeyTVRRVUNENMOOGC-HNCPQSOCSA-N
MW287.15 g/mol
LogP2.48
Rot. Bonds2

About methyl (2R)-2-amino-2-(2-chloroquinolin-3-yl)acetate;hydrochloride

methyl (2R)-2-amino-2-(2-chloroquinolin-3-yl)acetate;hydrochloride (PubChem CID 171234856) has the molecular formula C12H12Cl2N2O2 and a molecular weight of 287.15 g/mol. Its IUPAC name is methyl (2R)-2-amino-2-(2-chloroquinolin-3-yl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl (2R)-2-amino-2-(2-chloroquinolin-3-yl)acetate;hydrochloride
PubChem CID171234856
Molecular FormulaC12H12Cl2N2O2
Molecular Weight287.15 g/mol
Exact Mass286.03
IUPAC Namemethyl (2R)-2-amino-2-(2-chloroquinolin-3-yl)acetate;hydrochloride
SMILESCOC(=O)[C@H](N)c1cc2ccccc2nc1Cl.Cl
InChIInChI=1S/C12H11ClN2O2.ClH/c1-17-12(16)10(14)8-6-7-4-2-3-5-9(7)15-11(8)13;/h2-6,10H,14H2,1H3;1H/t10-;/m1./s1
InChIKeyTVRRVUNENMOOGC-HNCPQSOCSA-N
XLogP2.48
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 52.48
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 (2R)-2-amino-2-(2-chloroquinolin-3-yl)acetate;hydrochloride?
The IUPAC name of methyl (2R)-2-amino-2-(2-chloroquinolin-3-yl)acetate;hydrochloride (CID 171234856) is methyl (2R)-2-amino-2-(2-chloroquinolin-3-yl)acetate;hydrochloride.
What is the SMILES notation for methyl (2R)-2-amino-2-(2-chloroquinolin-3-yl)acetate;hydrochloride?
The canonical SMILES for methyl (2R)-2-amino-2-(2-chloroquinolin-3-yl)acetate;hydrochloride is COC(=O)[C@H](N)c1cc2ccccc2nc1Cl.Cl.
What is the InChIKey of methyl (2R)-2-amino-2-(2-chloroquinolin-3-yl)acetate;hydrochloride?
The InChIKey is TVRRVUNENMOOGC-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H11ClN2O2.ClH/c1-17-12(16)10(14)8-6-7-4-2-3-5-9(7)15-11(8)13;/h2-6,10H,14H2,1H3;1H/t10-;/m1./s1.
What are the key properties of methyl (2R)-2-amino-2-(2-chloroquinolin-3-yl)acetate;hydrochloride?
methyl (2R)-2-amino-2-(2-chloroquinolin-3-yl)acetate;hydrochloride has a molecular weight of 287.15 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-2-(2-chloroquinolin-3-yl)acetate;hydrochloride is sourced from PubChem (CID 171234856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).