ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol

C13H19NO7 — CID 66705749

IUPACethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
SMILESCCOC(=O)c1cccnc1.OC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H9NO2.C5H10O5/c1-2-11-8(10)7-4-3-5-9-6-7;6-1-2-3(7)4(8)5(9)10-2/h3-6H,2H2,1H3;2-9H,1H2/t;2-,3-,4-,5?/m.1/s1
InChIKeyHMVGJZJKQYLBEL-NWHVNECISA-N
MW301.30 g/mol
LogP-1.32
Rot. Bonds3

About ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol

ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol (PubChem CID 66705749) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol.

Molecular Properties

Compound Nameethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
PubChem CID66705749
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Nameethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
SMILESCCOC(=O)c1cccnc1.OC[C@H]1OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H9NO2.C5H10O5/c1-2-11-8(10)7-4-3-5-9-6-7;6-1-2-3(7)4(8)5(9)10-2/h3-6H,2H2,1H3;2-9H,1H2/t;2-,3-,4-,5?/m.1/s1
InChIKeyHMVGJZJKQYLBEL-NWHVNECISA-N
XLogP-1.32
TPSA129.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

acetic acid;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;pyridine-3-carboxamide;hydrochloride
CID 174057949
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
pyridine-3-carboxamide;[(2R,3S,4R)-3,4,5-trihydroxyoxolan-2-yl]methyl acetate
CID 118561886
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl pyridine-3-carboxylate
CID 170219609
[(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
CID 152756049
[(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,30,35-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methyl pyridine-3-carboxylate
CID 25270050
ethyl benzoate;pyridine-3-carboxamide
CID 175250777
ethyl 4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoate
CID 100913543
[(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate
CID 170219804
N'-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbohydrazide
CID 7378080
ethyl 6-deuteriopyridine-3-carboxylate
CID 42612866
ethyl pyridine-3-carboperoxoate
CID 143721352

Frequently Asked Questions

What is the IUPAC name of ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol?
The IUPAC name of ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol (CID 66705749) is ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol.
What is the SMILES notation for ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol?
The canonical SMILES for ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol is CCOC(=O)c1cccnc1.OC[C@H]1OC(O)[C@H](O)[C@@H]1O.
What is the InChIKey of ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol?
The InChIKey is HMVGJZJKQYLBEL-NWHVNECISA-N. The full InChI is InChI=1S/C8H9NO2.C5H10O5/c1-2-11-8(10)7-4-3-5-9-6-7;6-1-2-3(7)4(8)5(9)10-2/h3-6H,2H2,1H3;2-9H,1H2/t;2-,3-,4-,5?/m.1/s1.
What are the key properties of ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol?
ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol has a molecular weight of 301.30 g/mol, XLogP of -1.32, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol is sourced from PubChem (CID 66705749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).