[(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate

C11H13NO5 — CID 170219804

IUPAC[(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate
SMILESO=C(OCC1OC[C@H](O)[C@@H]1O)c1cccnc1
InChIInChI=1S/C11H13NO5/c13-8-5-16-9(10(8)14)6-17-11(15)7-2-1-3-12-4-7/h1-4,8-10,13-14H,5-6H2/t8-,9?,10-/m0/s1
InChIKeyPUMCROKQSBUGIJ-SMILAEQMSA-N
MW239.23 g/mol
LogP-0.64
Rot. Bonds3

About [(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate

[(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate (PubChem CID 170219804) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is [(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate
PubChem CID170219804
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name[(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate
SMILESO=C(OCC1OC[C@H](O)[C@@H]1O)c1cccnc1
InChIInChI=1S/C11H13NO5/c13-8-5-16-9(10(8)14)6-17-11(15)7-2-1-3-12-4-7/h1-4,8-10,13-14H,5-6H2/t8-,9?,10-/m0/s1
InChIKeyPUMCROKQSBUGIJ-SMILAEQMSA-N
XLogP-0.64
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl pyridine-3-carboxylate
CID 170219609
[(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
oxolan-2-ylmethyl pyridine-3-carboxylate
CID 6260
(5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate
CID 169177178
[(2R,3S,4R,5R)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methyl pyridine-3-carboxylate
CID 152756049
[(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate
CID 124921581
pyridine-3-carbonyloxy-[[5-(pyridine-3-carbonyloxymercuriomethyl)-1,4-dioxan-2-yl]methyl]mercury
CID 16683664
ethyl pyridine-3-carboxylate;(3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 66705749
[(2R,3R,4R)-3,4-dibenzoyloxy-5-pyridin-3-yloxyoxolan-2-yl]methyl benzoate
CID 70171015
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
[(3aR,6R,6aR)-2,2-dimethyl-4-(pyridine-3-carbonyloxy)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pyridine-3-carboxylate
CID 142289111

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate (CID 170219804) is [(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate is O=C(OCC1OC[C@H](O)[C@@H]1O)c1cccnc1.
What is the InChIKey of [(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate?
The InChIKey is PUMCROKQSBUGIJ-SMILAEQMSA-N. The full InChI is InChI=1S/C11H13NO5/c13-8-5-16-9(10(8)14)6-17-11(15)7-2-1-3-12-4-7/h1-4,8-10,13-14H,5-6H2/t8-,9?,10-/m0/s1.
What are the key properties of [(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate?
[(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate has a molecular weight of 239.23 g/mol, XLogP of -0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 170219804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).