(5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate

C11H13NO4 — CID 169177178

IUPAC(5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate
SMILESO=C(OCC1CCC(O)O1)c1cccnc1
InChIInChI=1S/C11H13NO4/c13-10-4-3-9(16-10)7-15-11(14)8-2-1-5-12-6-8/h1-2,5-6,9-10,13H,3-4,7H2
InChIKeySSHDCBPBFJPTQR-UHFFFAOYSA-N
MW223.23 g/mol
LogP0.74
Rot. Bonds3

About (5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate

(5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate (PubChem CID 169177178) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name(5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate
PubChem CID169177178
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate
SMILESO=C(OCC1CCC(O)O1)c1cccnc1
InChIInChI=1S/C11H13NO4/c13-10-4-3-9(16-10)7-15-11(14)8-2-1-5-12-6-8/h1-2,5-6,9-10,13H,3-4,7H2
InChIKeySSHDCBPBFJPTQR-UHFFFAOYSA-N
XLogP0.74
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

oxolan-2-ylmethyl pyridine-3-carboxylate
CID 6260
[(2R)-5-hydroxyoxolan-2-yl]methyl benzoate;propane-2,2-diol
CID 145051457
[(3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl pyridine-3-carboxylate
CID 170219804
[(2R,3S,4R)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl pyridine-3-carboxylate
CID 170219609
(5-hydroxyoxolan-2-yl)methyl 4-methylbenzoate;N-methylmethanamine
CID 142544191
[(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
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
ethyl pyridine-3-carboxylate;dihydrochloride
CID 141150900
[4-(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
CID 9413213
[(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
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] pyridine-3-carboxylate
CID 9413749

Frequently Asked Questions

What is the IUPAC name of (5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate?
The IUPAC name of (5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate (CID 169177178) is (5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate.
What is the SMILES notation for (5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate?
The canonical SMILES for (5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate is O=C(OCC1CCC(O)O1)c1cccnc1.
What is the InChIKey of (5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate?
The InChIKey is SSHDCBPBFJPTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c13-10-4-3-9(16-10)7-15-11(14)8-2-1-5-12-6-8/h1-2,5-6,9-10,13H,3-4,7H2.
What are the key properties of (5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate?
(5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate has a molecular weight of 223.23 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxyoxolan-2-yl)methyl pyridine-3-carboxylate is sourced from PubChem (CID 169177178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).