methyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carboxylate

C12H18N2O4 — CID 114075125

IUPACmethyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carboxylate
SMILESCCC(CO)(CO)Nc1cc(C(=O)OC)ccn1
InChIInChI=1S/C12H18N2O4/c1-3-12(7-15,8-16)14-10-6-9(4-5-13-10)11(17)18-2/h4-6,15-16H,3,7-8H2,1-2H3,(H,13,14)
InChIKeyJSUNOXGVIMZNJE-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.41
Rot. Bonds6

About methyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carboxylate

methyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carboxylate (PubChem CID 114075125) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carboxylate
PubChem CID114075125
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carboxylate
SMILESCCC(CO)(CO)Nc1cc(C(=O)OC)ccn1
InChIInChI=1S/C12H18N2O4/c1-3-12(7-15,8-16)14-10-6-9(4-5-13-10)11(17)18-2/h4-6,15-16H,3,7-8H2,1-2H3,(H,13,14)
InChIKeyJSUNOXGVIMZNJE-UHFFFAOYSA-N
XLogP0.41
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]pyridine-4-carboxylic acid
CID 107853535
methyl 2-(propanoylamino)pyridine-4-carboxylate
CID 67508364
2-[(4-amino-2-pyridinyl)amino]-2-ethylpropane-1,3-diol
CID 107864663
2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carbonitrile
CID 107865845
methyl 2-(phosphanylamino)pyridine-4-carboxylate
CID 22084632
2-ethyl-2-[(4-nitro-2-pyridinyl)amino]propane-1,3-diol
CID 107866257
methyl 2-(butan-2-ylamino)pyridine-4-carboxylate
CID 68814423
methyl 2-[[(2S)-butan-2-yl]amino]pyridine-4-carboxylate
CID 68814422
2-[(4-methoxycarbonyl-2-pyridinyl)amino]acetic acid
CID 83834716
methyl 2-(trideuteriomethylamino)pyridine-4-carboxylate
CID 155292007
methyl 2-(2-aminoethylamino)pyridine-4-carboxylate
CID 83830934
ethane;methyl 2-ethylpyridine-4-carboxylate
CID 144656237

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carboxylate (CID 114075125) is methyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carboxylate is CCC(CO)(CO)Nc1cc(C(=O)OC)ccn1.
What is the InChIKey of methyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carboxylate?
The InChIKey is JSUNOXGVIMZNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-3-12(7-15,8-16)14-10-6-9(4-5-13-10)11(17)18-2/h4-6,15-16H,3,7-8H2,1-2H3,(H,13,14).
What are the key properties of methyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carboxylate?
methyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 0.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridine-4-carboxylate is sourced from PubChem (CID 114075125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).