methyl 4-chloro-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate

C12H14ClNO5 — CID 59578481

IUPACmethyl 4-chloro-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(C)c([C@H](O)C(=O)OC)c(Cl)c1C
InChIInChI=1S/C12H14ClNO5/c1-5-8(13)7(10(15)12(17)19-4)6(2)14-9(5)11(16)18-3/h10,15H,1-4H3/t10-/m0/s1
InChIKeyHHNICFAPLGTRIN-JTQLQIEISA-N
MW287.70 g/mol
LogP1.34
Rot. Bonds3

About methyl 4-chloro-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate

methyl 4-chloro-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate (PubChem CID 59578481) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is methyl 4-chloro-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate
PubChem CID59578481
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Namemethyl 4-chloro-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(C)c([C@H](O)C(=O)OC)c(Cl)c1C
InChIInChI=1S/C12H14ClNO5/c1-5-8(13)7(10(15)12(17)19-4)6(2)14-9(5)11(16)18-3/h10,15H,1-4H3/t10-/m0/s1
InChIKeyHHNICFAPLGTRIN-JTQLQIEISA-N
XLogP1.34
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate?
The IUPAC name of methyl 4-chloro-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate (CID 59578481) is methyl 4-chloro-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate?
The canonical SMILES for methyl 4-chloro-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate is COC(=O)c1nc(C)c([C@H](O)C(=O)OC)c(Cl)c1C.
What is the InChIKey of methyl 4-chloro-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate?
The InChIKey is HHNICFAPLGTRIN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-5-8(13)7(10(15)12(17)19-4)6(2)14-9(5)11(16)18-3/h10,15H,1-4H3/t10-/m0/s1.
What are the key properties of methyl 4-chloro-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate?
methyl 4-chloro-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate has a molecular weight of 287.70 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-5-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-3,6-dimethylpyridine-2-carboxylate is sourced from PubChem (CID 59578481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).