methyl 5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylate

C11H16N2O4 — CID 170828696

IUPACmethyl 5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C(O)C(O)CN)cc1C
InChIInChI=1S/C11H16N2O4/c1-6-3-7(10(15)8(14)4-12)5-13-9(6)11(16)17-2/h3,5,8,10,14-15H,4,12H2,1-2H3
InChIKeyJHCDTYBPCNSQDE-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.47
Rot. Bonds4

About methyl 5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylate

methyl 5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylate (PubChem CID 170828696) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl 5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylate
PubChem CID170828696
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Namemethyl 5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1ncc(C(O)C(O)CN)cc1C
InChIInChI=1S/C11H16N2O4/c1-6-3-7(10(15)8(14)4-12)5-13-9(6)11(16)17-2/h3,5,8,10,14-15H,4,12H2,1-2H3
InChIKeyJHCDTYBPCNSQDE-UHFFFAOYSA-N
XLogP-0.47
TPSA105.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylate?
The IUPAC name of methyl 5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylate (CID 170828696) is methyl 5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylate is COC(=O)c1ncc(C(O)C(O)CN)cc1C.
What is the InChIKey of methyl 5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylate?
The InChIKey is JHCDTYBPCNSQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-6-3-7(10(15)8(14)4-12)5-13-9(6)11(16)17-2/h3,5,8,10,14-15H,4,12H2,1-2H3.
What are the key properties of methyl 5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylate?
methyl 5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylate has a molecular weight of 240.26 g/mol, XLogP of -0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-amino-1,2-dihydroxypropyl)-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 170828696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).