(1R,2R,3S,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C12H13NO3 — CID 118510709

IUPAC(1R,2R,3S,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2ccncc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C12H13NO3/c14-12(15)11-9-2-1-8(16-9)10(11)7-3-5-13-6-4-7/h3-6,8-11H,1-2H2,(H,14,15)/t8-,9+,10-,11-/m0/s1
InChIKeyPQDPYHYNOSZHCC-VLEAKVRGSA-N
MW219.24 g/mol
LogP1.43
Rot. Bonds2

About (1R,2R,3S,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3S,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 118510709) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID118510709
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(1R,2R,3S,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@@H](c2ccncc2)[C@@H]2CC[C@H]1O2
InChIInChI=1S/C12H13NO3/c14-12(15)11-9-2-1-8(16-9)10(11)7-3-5-13-6-4-7/h3-6,8-11H,1-2H2,(H,14,15)/t8-,9+,10-,11-/m0/s1
InChIKeyPQDPYHYNOSZHCC-VLEAKVRGSA-N
XLogP1.43
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 118510709) is (1R,2R,3S,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)[C@@H]1[C@@H](c2ccncc2)[C@@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,3S,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PQDPYHYNOSZHCC-VLEAKVRGSA-N. The full InChI is InChI=1S/C12H13NO3/c14-12(15)11-9-2-1-8(16-9)10(11)7-3-5-13-6-4-7/h3-6,8-11H,1-2H2,(H,14,15)/t8-,9+,10-,11-/m0/s1.
What are the key properties of (1R,2R,3S,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3S,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 118510709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).