2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid

C10H15NO3 — CID 162015662

IUPAC2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid
SMILESCCCC[C@H](C)c1nc(C(=O)O)co1
InChIInChI=1S/C10H15NO3/c1-3-4-5-7(2)9-11-8(6-14-9)10(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)/t7-/m0/s1
InChIKeyXBBJBNLMPSACOD-ZETCQYMHSA-N
MW197.23 g/mol
LogP2.67
Rot. Bonds5

About 2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid

2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 162015662) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID162015662
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid
SMILESCCCC[C@H](C)c1nc(C(=O)O)co1
InChIInChI=1S/C10H15NO3/c1-3-4-5-7(2)9-11-8(6-14-9)10(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)/t7-/m0/s1
InChIKeyXBBJBNLMPSACOD-ZETCQYMHSA-N
XLogP2.67
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid
CID 161037098
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
2-[(2R)-4-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-4-methylpentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2S)-1-phenylpropan-2-yl]-1,3-oxazole-4-carboxylic acid;2-[(2R)-1-phenylpropan-2-yl]-1,3-oxazole-4-carboxylic acid
CID 161037097
5-hexan-2-yl-1,2,4-oxadiazole-3-carboxylic acid
CID 165484826
2-[(1R)-1,5-diaminopentyl]-1,3-oxazole-4-carboxylic acid
CID 101420648
2-(1-aminopentyl)-N-pentyl-1,3-oxazole-4-carboxamide
CID 5160787
2-hexan-2-yl-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 114247148
1-(2-propan-2-yl-1,3-oxazol-4-yl)propan-1-one
CID 133054612
methyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid
CID 123966453
2-(1-aminopentyl)-N-(3-phenylpropyl)-1,3-oxazole-4-carboxamide
CID 3665798
4-methyl-2-pentan-2-yl-1,3-oxazole
CID 145099076
pyridine-2-carboxylic acid;tetrabutylphosphanium
CID 160817396

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid (CID 162015662) is 2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid is CCCC[C@H](C)c1nc(C(=O)O)co1.
What is the InChIKey of 2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is XBBJBNLMPSACOD-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-4-5-7(2)9-11-8(6-14-9)10(12)13/h6-7H,3-5H2,1-2H3,(H,12,13)/t7-/m0/s1.
What are the key properties of 2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid?
2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 197.23 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 162015662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).