methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylpyridine-2-carboxylate

C12H18N2O4 — CID 171858616

IUPACmethyl 5-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylpyridine-2-carboxylate
SMILESCNCC(O)C(O)c1cnc(C(=O)OC)c(C)c1
InChIInChI=1S/C12H18N2O4/c1-7-4-8(11(16)9(15)6-13-2)5-14-10(7)12(17)18-3/h4-5,9,11,13,15-16H,6H2,1-3H3
InChIKeyMMAIEYSBOCYKHK-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.21
Rot. Bonds5

About methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylpyridine-2-carboxylate

methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylpyridine-2-carboxylate (PubChem CID 171858616) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylpyridine-2-carboxylate
PubChem CID171858616
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 5-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylpyridine-2-carboxylate
SMILESCNCC(O)C(O)c1cnc(C(=O)OC)c(C)c1
InChIInChI=1S/C12H18N2O4/c1-7-4-8(11(16)9(15)6-13-2)5-14-10(7)12(17)18-3/h4-5,9,11,13,15-16H,6H2,1-3H3
InChIKeyMMAIEYSBOCYKHK-UHFFFAOYSA-N
XLogP-0.21
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylpyridine-2-carboxylate?
The IUPAC name of methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylpyridine-2-carboxylate (CID 171858616) is methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylpyridine-2-carboxylate is CNCC(O)C(O)c1cnc(C(=O)OC)c(C)c1.
What is the InChIKey of methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylpyridine-2-carboxylate?
The InChIKey is MMAIEYSBOCYKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7-4-8(11(16)9(15)6-13-2)5-14-10(7)12(17)18-3/h4-5,9,11,13,15-16H,6H2,1-3H3.
What are the key properties of methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylpyridine-2-carboxylate?
methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylpyridine-2-carboxylate has a molecular weight of 254.29 g/mol, XLogP of -0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1,2-dihydroxy-3-(methylamino)propyl]-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 171858616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).