3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid

C17H15ClN2O4 — CID 121415134

IUPAC3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
SMILESC[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccccn1
InChIInChI=1S/C17H15ClN2O4/c1-10(13-4-2-3-7-19-13)23-16-9-15-11(8-12(16)18)14(20-24-15)5-6-17(21)22/h2-4,7-10H,5-6H2,1H3,(H,21,22)/t10-/m1/s1
InChIKeyWPAHVUADNLXSOM-SNVBAGLBSA-N
MW346.77 g/mol
LogP4.03
Rot. Bonds6

About 3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid

3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid (PubChem CID 121415134) has the molecular formula C17H15ClN2O4 and a molecular weight of 346.77 g/mol. Its IUPAC name is 3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
PubChem CID121415134
Molecular FormulaC17H15ClN2O4
Molecular Weight346.77 g/mol
Exact Mass346.07
IUPAC Name3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
SMILESC[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccccn1
InChIInChI=1S/C17H15ClN2O4/c1-10(13-4-2-3-7-19-13)23-16-9-15-11(8-12(16)18)14(20-24-15)5-6-17(21)22/h2-4,7-10H,5-6H2,1H3,(H,21,22)/t10-/m1/s1
InChIKeyWPAHVUADNLXSOM-SNVBAGLBSA-N
XLogP4.03
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid (CID 121415134) is 3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid is C[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccccn1.
What is the InChIKey of 3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
The InChIKey is WPAHVUADNLXSOM-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H15ClN2O4/c1-10(13-4-2-3-7-19-13)23-16-9-15-11(8-12(16)18)14(20-24-15)5-6-17(21)22/h2-4,7-10H,5-6H2,1H3,(H,21,22)/t10-/m1/s1.
What are the key properties of 3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid?
3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid has a molecular weight of 346.77 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[(1R)-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 121415134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).