pyridin-3-yl 1,2,3,6-tetrahydropyridine-4-carboxylate

C11H12N2O2 — CID 117125989

IUPACpyridin-3-yl 1,2,3,6-tetrahydropyridine-4-carboxylate
SMILESO=C(Oc1cccnc1)C1=CCNCC1
InChIInChI=1S/C11H12N2O2/c14-11(9-3-6-12-7-4-9)15-10-2-1-5-13-8-10/h1-3,5,8,12H,4,6-7H2
InChIKeyONSSQQLNITYCQG-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.91
Rot. Bonds2

About pyridin-3-yl 1,2,3,6-tetrahydropyridine-4-carboxylate

pyridin-3-yl 1,2,3,6-tetrahydropyridine-4-carboxylate (PubChem CID 117125989) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is pyridin-3-yl 1,2,3,6-tetrahydropyridine-4-carboxylate.

Molecular Properties

Compound Namepyridin-3-yl 1,2,3,6-tetrahydropyridine-4-carboxylate
PubChem CID117125989
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Namepyridin-3-yl 1,2,3,6-tetrahydropyridine-4-carboxylate
SMILESO=C(Oc1cccnc1)C1=CCNCC1
InChIInChI=1S/C11H12N2O2/c14-11(9-3-6-12-7-4-9)15-10-2-1-5-13-8-10/h1-3,5,8,12H,4,6-7H2
InChIKeyONSSQQLNITYCQG-UHFFFAOYSA-N
XLogP0.91
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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pyridin-3-yl 2-pyridin-3-ylacetate
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pyridin-3-yl 5-bromofuran-2-carboxylate
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(2,5-dioxopyrrolidin-1-yl) pyridin-3-yl carbonate
CID 87409322
pyridin-3-yl cyclohexanecarboxylate
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pyridin-3-yl 9H-pyrido[2,3-b]indole-5-carboxylate
CID 11644959
4-oxo-4-pyridin-3-yloxybut-2-enoic acid
CID 57184664
5-pyridin-3-yloxycarbonyl-1,2-thiazole-4-carboxylic acid
CID 117218877
2-pyridin-3-yloxycarbonylpyrimidine-4-carboxylic acid
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3-pyridin-3-yloxycarbonyl-1,2-oxazole-5-carboxylic acid
CID 117215056

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 1,2,3,6-tetrahydropyridine-4-carboxylate?
The IUPAC name of pyridin-3-yl 1,2,3,6-tetrahydropyridine-4-carboxylate (CID 117125989) is pyridin-3-yl 1,2,3,6-tetrahydropyridine-4-carboxylate.
What is the SMILES notation for pyridin-3-yl 1,2,3,6-tetrahydropyridine-4-carboxylate?
The canonical SMILES for pyridin-3-yl 1,2,3,6-tetrahydropyridine-4-carboxylate is O=C(Oc1cccnc1)C1=CCNCC1.
What is the InChIKey of pyridin-3-yl 1,2,3,6-tetrahydropyridine-4-carboxylate?
The InChIKey is ONSSQQLNITYCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c14-11(9-3-6-12-7-4-9)15-10-2-1-5-13-8-10/h1-3,5,8,12H,4,6-7H2.
What are the key properties of pyridin-3-yl 1,2,3,6-tetrahydropyridine-4-carboxylate?
pyridin-3-yl 1,2,3,6-tetrahydropyridine-4-carboxylate has a molecular weight of 204.23 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 1,2,3,6-tetrahydropyridine-4-carboxylate is sourced from PubChem (CID 117125989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).