2-[(2R)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;bis(2-propan-2-yl-1,3-oxazole-4-carboxylic acid)

C54H78N6O18 — CID 162015663

About 2-[(2R)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;bis(2-propan-2-yl-1,3-oxazole-4-carboxylic acid)

2-[(2R)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;bis(2-propan-2-yl-1,3-oxazole-4-carboxylic acid) (PubChem CID 162015663) has the molecular formula C54H78N6O18 and a molecular weight of 1099.24 g/mol. Its IUPAC name is 2-[(2R)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;bis(2-propan-2-yl-1,3-oxazole-4-carboxylic acid).

Molecular Properties

• Compound Name: 2-[(2R)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;bis(2-propan-2-yl-1,3-oxazole-4-carboxylic acid)
• PubChem CID: 162015663
• Molecular Formula: C54H78N6O18
• Molecular Weight: 1099.24 g/mol
• Exact Mass: 1098.54
• IUPAC Name: 2-[(2R)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;bis(2-propan-2-yl-1,3-oxazole-4-carboxylic acid)
• SMILES: CC(C)c1nc(C(=O)O)co1.CC(C)c1nc(C(=O)O)co1.CCC(C)[C@@H](C)c1nc(C(=O)O)co1.CCC(C)[C@H](C)c1nc(C(=O)O)co1.CCCC[C@@H](C)c1nc(C(=O)O)co1.CCCC[C@H](C)c1nc(C(=O)O)co1
• InChI: InChI=1S/4C10H15NO3.2C7H9NO3/c2*1-4-6(2)7(3)9-11-8(5-14-9)10(12)13;2*1-3-4-5-7(2)9-11-8(6-14-9)10(12)13;2*1-4(2)6-8-5(3-11-6)7(9)10/h2*5-7H,4H2,1-3H3,(H,12,13);2*6-7H,3-5H2,1-2H3,(H,12,13);2*3-4H,1-2H3,(H,9,10)/t2*6?,7-;2*7-;;/m1010../s1
• InChIKey: YUBNNVXJTPELTO-XEUWGAPISA-N
• XLogP: 13.37
• TPSA: 379.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1099.24
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;bis(2-propan-2-yl-1,3-oxazole-4-carboxylic acid)?

The IUPAC name of 2-[(2R)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;bis(2-propan-2-yl-1,3-oxazole-4-carboxylic acid) (CID 162015663) is 2-[(2R)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;bis(2-propan-2-yl-1,3-oxazole-4-carboxylic acid).

What is the SMILES notation for 2-[(2R)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;bis(2-propan-2-yl-1,3-oxazole-4-carboxylic acid)?

The canonical SMILES for 2-[(2R)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;bis(2-propan-2-yl-1,3-oxazole-4-carboxylic acid) is CC(C)c1nc(C(=O)O)co1.CC(C)c1nc(C(=O)O)co1.CCC(C)[C@@H](C)c1nc(C(=O)O)co1.CCC(C)[C@H](C)c1nc(C(=O)O)co1.CCCC[C@@H](C)c1nc(C(=O)O)co1.CCCC[C@H](C)c1nc(C(=O)O)co1.

What is the InChIKey of 2-[(2R)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;bis(2-propan-2-yl-1,3-oxazole-4-carboxylic acid)?

The InChIKey is YUBNNVXJTPELTO-XEUWGAPISA-N. The full InChI is InChI=1S/4C10H15NO3.2C7H9NO3/c2*1-4-6(2)7(3)9-11-8(5-14-9)10(12)13;2*1-3-4-5-7(2)9-11-8(6-14-9)10(12)13;2*1-4(2)6-8-5(3-11-6)7(9)10/h2*5-7H,4H2,1-3H3,(H,12,13);2*6-7H,3-5H2,1-2H3,(H,12,13);2*3-4H,1-2H3,(H,9,10)/t2*6?,7-;2*7-;;/m1010../s1.

What are the key properties of 2-[(2R)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;bis(2-propan-2-yl-1,3-oxazole-4-carboxylic acid)?

2-[(2R)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;bis(2-propan-2-yl-1,3-oxazole-4-carboxylic acid) has a molecular weight of 1099.24 g/mol, XLogP of 13.37, 22 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-3-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;bis(2-propan-2-yl-1,3-oxazole-4-carboxylic acid) is sourced from PubChem (CID 162015663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).