tert-butyl (1R,2S,4S)-2-(pyridin-4-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C17H23NO3 — CID 129287478

IUPACtert-butyl (1R,2S,4S)-2-(pyridin-4-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(Cc2ccncc2)C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C17H23NO3/c1-16(2,3)21-15(19)17(10-12-6-8-18-9-7-12)11-13-4-5-14(17)20-13/h6-9,13-14H,4-5,10-11H2,1-3H3/t13-,14+,17-/m0/s1
InChIKeyWNNLHLYRNRZARO-VBQJREDUSA-N
MW289.37 g/mol
LogP2.90
Rot. Bonds3

About tert-butyl (1R,2S,4S)-2-(pyridin-4-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,2S,4S)-2-(pyridin-4-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 129287478) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is tert-butyl (1R,2S,4S)-2-(pyridin-4-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,4S)-2-(pyridin-4-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID129287478
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Nametert-butyl (1R,2S,4S)-2-(pyridin-4-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(Cc2ccncc2)C[C@@H]2CC[C@H]1O2
InChIInChI=1S/C17H23NO3/c1-16(2,3)21-15(19)17(10-12-6-8-18-9-7-12)11-13-4-5-14(17)20-13/h6-9,13-14H,4-5,10-11H2,1-3H3/t13-,14+,17-/m0/s1
InChIKeyWNNLHLYRNRZARO-VBQJREDUSA-N
XLogP2.90
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,4S)-2-(pyridin-4-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,2S,4S)-2-(pyridin-4-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 129287478) is tert-butyl (1R,2S,4S)-2-(pyridin-4-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,4S)-2-(pyridin-4-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,4S)-2-(pyridin-4-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)[C@@]1(Cc2ccncc2)C[C@@H]2CC[C@H]1O2.
What is the InChIKey of tert-butyl (1R,2S,4S)-2-(pyridin-4-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WNNLHLYRNRZARO-VBQJREDUSA-N. The full InChI is InChI=1S/C17H23NO3/c1-16(2,3)21-15(19)17(10-12-6-8-18-9-7-12)11-13-4-5-14(17)20-13/h6-9,13-14H,4-5,10-11H2,1-3H3/t13-,14+,17-/m0/s1.
What are the key properties of tert-butyl (1R,2S,4S)-2-(pyridin-4-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,2S,4S)-2-(pyridin-4-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 289.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,4S)-2-(pyridin-4-ylmethyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 129287478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).