[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoate

C20H21ClFN3O6 — CID 121415093

About [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoate

[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoate (PubChem CID 121415093) has the molecular formula C20H21ClFN3O6 and a molecular weight of 453.85 g/mol. Its IUPAC name is [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoate.

Molecular Properties

• Compound Name: [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoate
• PubChem CID: 121415093
• Molecular Formula: C20H21ClFN3O6
• Molecular Weight: 453.85 g/mol
• Exact Mass: 453.11
• IUPAC Name: [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoate
• SMILES: NC(CO)(CO)COC(=O)CCc1noc2cc(OCc3ccc(F)cn3)c(Cl)cc12
• InChI: InChI=1S/C20H21ClFN3O6/c21-15-5-14-16(3-4-19(28)30-11-20(23,9-26)10-27)25-31-17(14)6-18(15)29-8-13-2-1-12(22)7-24-13/h1-2,5-7,26-27H,3-4,8-11,23H2
• InChIKey: JLWBBCYIMICFJB-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 140.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.85
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoate?

The IUPAC name of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoate (CID 121415093) is [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoate.

What is the SMILES notation for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoate?

The canonical SMILES for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoate is NC(CO)(CO)COC(=O)CCc1noc2cc(OCc3ccc(F)cn3)c(Cl)cc12.

What is the InChIKey of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoate?

The InChIKey is JLWBBCYIMICFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O6/c21-15-5-14-16(3-4-19(28)30-11-20(23,9-26)10-27)25-31-17(14)6-18(15)29-8-13-2-1-12(22)7-24-13/h1-2,5-7,26-27H,3-4,8-11,23H2.

What are the key properties of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoate?

[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoate has a molecular weight of 453.85 g/mol, XLogP of 1.75, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 3-[5-chloro-6-[(5-fluoro-2-pyridinyl)methoxy]-1,2-benzoxazol-3-yl]propanoate is sourced from PubChem (CID 121415093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).