methyl (2S)-2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate

C13H12ClNO3 — CID 70854636

IUPACmethyl (2S)-2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)c1c(C)nc2ccccc2c1Cl
InChIInChI=1S/C13H12ClNO3/c1-7-10(12(16)13(17)18-2)11(14)8-5-3-4-6-9(8)15-7/h3-6,12,16H,1-2H3/t12-/m0/s1
InChIKeyJCHJRFINNAOOGF-LBPRGKRZSA-N
MW265.70 g/mol
LogP2.40
Rot. Bonds2

About methyl (2S)-2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate

methyl (2S)-2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate (PubChem CID 70854636) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is methyl (2S)-2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate
PubChem CID70854636
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Namemethyl (2S)-2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate
SMILESCOC(=O)[C@@H](O)c1c(C)nc2ccccc2c1Cl
InChIInChI=1S/C13H12ClNO3/c1-7-10(12(16)13(17)18-2)11(14)8-5-3-4-6-9(8)15-7/h3-6,12,16H,1-2H3/t12-/m0/s1
InChIKeyJCHJRFINNAOOGF-LBPRGKRZSA-N
XLogP2.40
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate?
The IUPAC name of methyl (2S)-2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate (CID 70854636) is methyl (2S)-2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate.
What is the SMILES notation for methyl (2S)-2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate?
The canonical SMILES for methyl (2S)-2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate is COC(=O)[C@@H](O)c1c(C)nc2ccccc2c1Cl.
What is the InChIKey of methyl (2S)-2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate?
The InChIKey is JCHJRFINNAOOGF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-7-10(12(16)13(17)18-2)11(14)8-5-3-4-6-9(8)15-7/h3-6,12,16H,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate?
methyl (2S)-2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate has a molecular weight of 265.70 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-chloro-2-methylquinolin-3-yl)-2-hydroxyacetate is sourced from PubChem (CID 70854636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).