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

C18H17ClN2O5 — CID 118174592

IUPAC3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylpropoxy]-1,3-benzoxazol-3-yl]propanoic acid
SMILESCC[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1
InChIInChI=1S/C18H17ClN2O5/c1-2-14(12-5-3-4-7-20-12)25-15-10-16-13(9-11(15)19)21(18(24)26-16)8-6-17(22)23/h3-5,7,9-10,14H,2,6,8H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyOHNCPBZDEWTOQI-CQSZACIVSA-N
MW376.80 g/mol
LogP3.65
Rot. Bonds7

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

3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylpropoxy]-1,3-benzoxazol-3-yl]propanoic acid (PubChem CID 118174592) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylpropoxy]-1,3-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylpropoxy]-1,3-benzoxazol-3-yl]propanoic acid
PubChem CID118174592
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylpropoxy]-1,3-benzoxazol-3-yl]propanoic acid
SMILESCC[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1
InChIInChI=1S/C18H17ClN2O5/c1-2-14(12-5-3-4-7-20-12)25-15-10-16-13(9-11(15)19)21(18(24)26-16)8-6-17(22)23/h3-5,7,9-10,14H,2,6,8H2,1H3,(H,22,23)/t14-/m1/s1
InChIKeyOHNCPBZDEWTOQI-CQSZACIVSA-N
XLogP3.65
TPSA94.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylpropoxy]-1,3-benzoxazol-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylpropoxy]-1,3-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylpropoxy]-1,3-benzoxazol-3-yl]propanoic acid (CID 118174592) is 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylpropoxy]-1,3-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylpropoxy]-1,3-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylpropoxy]-1,3-benzoxazol-3-yl]propanoic acid is CC[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1.
What is the InChIKey of 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylpropoxy]-1,3-benzoxazol-3-yl]propanoic acid?
The InChIKey is OHNCPBZDEWTOQI-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-2-14(12-5-3-4-7-20-12)25-15-10-16-13(9-11(15)19)21(18(24)26-16)8-6-17(22)23/h3-5,7,9-10,14H,2,6,8H2,1H3,(H,22,23)/t14-/m1/s1.
What are the key properties of 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylpropoxy]-1,3-benzoxazol-3-yl]propanoic acid?
3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylpropoxy]-1,3-benzoxazol-3-yl]propanoic acid has a molecular weight of 376.80 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-oxo-6-[(1R)-1-pyridin-2-ylpropoxy]-1,3-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 118174592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).