(2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid

C₁₈H₂₈N₂O₄ — CID 167772786

About (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid

(2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid (PubChem CID 167772786) has the molecular formula C₁₈H₂₈N₂O₄ and a molecular weight of 336.43 g/mol. Its IUPAC name is (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid
• PubChem CID: 167772786
• Molecular Formula: C₁₈H₂₈N₂O₄
• Molecular Weight: 336.43 g/mol
• Exact Mass: 336.20
• IUPAC Name: (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid
• SMILES: CC(C)(C)c1coc(CN2CCC([C@@H]3OCC[C@H]3C(=O)O)CC2)n1
• InChI: InChI=1S/C18H28N2O4/c1-18(2,3)14-11-24-15(19-14)10-20-7-4-12(5-8-20)16-13(17(21)22)6-9-23-16/h11-13,16H,4-10H2,1-3H3,(H,21,22)/t13-,16+/m1/s1
• InChIKey: UCBRALKFLCOKLE-CJNGLKHVSA-N
• XLogP: 2.67
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.43
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid?

The IUPAC name of (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid (CID 167772786) is (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid.

What is the SMILES notation for (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid?

The canonical SMILES for (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid is CC(C)(C)c1coc(CN2CCC([C@@H]3OCC[C@H]3C(=O)O)CC2)n1.

What is the InChIKey of (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid?

The InChIKey is UCBRALKFLCOKLE-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-18(2,3)14-11-24-15(19-14)10-20-7-4-12(5-8-20)16-13(17(21)22)6-9-23-16/h11-13,16H,4-10H2,1-3H3,(H,21,22)/t13-,16+/m1/s1.

What are the key properties of (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid?

(2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid has a molecular weight of 336.43 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[1-[(4-tert-butyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]oxolane-3-carboxylic acid is sourced from PubChem (CID 167772786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167772786 — identifiers, structure, computed properties (public domain)

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