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

C18H18ClN3O4 — CID 121415059

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

3-[5-chloro-6-[(1R)-1-(5-methylpyrimidin-2-yl)propoxy]-1,2-benzoxazol-3-yl]propanoic acid (PubChem CID 121415059) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is 3-[5-chloro-6-[(1R)-1-(5-methylpyrimidin-2-yl)propoxy]-1,2-benzoxazol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-6-[(1R)-1-(5-methylpyrimidin-2-yl)propoxy]-1,2-benzoxazol-3-yl]propanoic acid
• PubChem CID: 121415059
• Molecular Formula: C18H18ClN3O4
• Molecular Weight: 375.81 g/mol
• Exact Mass: 375.10
• IUPAC Name: 3-[5-chloro-6-[(1R)-1-(5-methylpyrimidin-2-yl)propoxy]-1,2-benzoxazol-3-yl]propanoic acid
• SMILES: CC[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ncc(C)cn1
• InChI: InChI=1S/C18H18ClN3O4/c1-3-14(18-20-8-10(2)9-21-18)25-16-7-15-11(6-12(16)19)13(22-26-15)4-5-17(23)24/h6-9,14H,3-5H2,1-2H3,(H,23,24)/t14-/m1/s1
• InChIKey: AMPJAEFCZQLHIW-CQSZACIVSA-N
• XLogP: 4.13
• TPSA: 98.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.81
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[(1R)-1-(5-methylpyrimidin-2-yl)propoxy]-1,2-benzoxazol-3-yl]propanoic acid?

The IUPAC name of 3-[5-chloro-6-[(1R)-1-(5-methylpyrimidin-2-yl)propoxy]-1,2-benzoxazol-3-yl]propanoic acid (CID 121415059) is 3-[5-chloro-6-[(1R)-1-(5-methylpyrimidin-2-yl)propoxy]-1,2-benzoxazol-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-chloro-6-[(1R)-1-(5-methylpyrimidin-2-yl)propoxy]-1,2-benzoxazol-3-yl]propanoic acid?

The canonical SMILES for 3-[5-chloro-6-[(1R)-1-(5-methylpyrimidin-2-yl)propoxy]-1,2-benzoxazol-3-yl]propanoic acid is CC[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ncc(C)cn1.

What is the InChIKey of 3-[5-chloro-6-[(1R)-1-(5-methylpyrimidin-2-yl)propoxy]-1,2-benzoxazol-3-yl]propanoic acid?

The InChIKey is AMPJAEFCZQLHIW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-3-14(18-20-8-10(2)9-21-18)25-16-7-15-11(6-12(16)19)13(22-26-15)4-5-17(23)24/h6-9,14H,3-5H2,1-2H3,(H,23,24)/t14-/m1/s1.

What are the key properties of 3-[5-chloro-6-[(1R)-1-(5-methylpyrimidin-2-yl)propoxy]-1,2-benzoxazol-3-yl]propanoic acid?

3-[5-chloro-6-[(1R)-1-(5-methylpyrimidin-2-yl)propoxy]-1,2-benzoxazol-3-yl]propanoic acid has a molecular weight of 375.81 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-6-[(1R)-1-(5-methylpyrimidin-2-yl)propoxy]-1,2-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 121415059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).