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

C9H13NO3 — CID 161037098

IUPAC2-[(2S)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid
SMILESCCC[C@H](C)c1nc(C(=O)O)co1
InChIInChI=1S/C9H13NO3/c1-3-4-6(2)8-10-7(5-13-8)9(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)/t6-/m0/s1
InChIKeyOKPCZUHMFAISDU-LURJTMIESA-N
MW183.21 g/mol
LogP2.28
Rot. Bonds4

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

2-[(2S)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid (PubChem CID 161037098) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-[(2S)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid
PubChem CID161037098
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-[(2S)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid
SMILESCCC[C@H](C)c1nc(C(=O)O)co1
InChIInChI=1S/C9H13NO3/c1-3-4-6(2)8-10-7(5-13-8)9(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)/t6-/m0/s1
InChIKeyOKPCZUHMFAISDU-LURJTMIESA-N
XLogP2.28
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2S)-hexan-2-yl]-1,3-oxazole-4-carboxylic acid
CID 162015662
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
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
4-methyl-2-pentan-2-yl-1,3-oxazole
CID 145099076
methyl 3-hydroxy-2-[[(2S)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate;2-pentan-2-yl-1,3-oxazole-4-carboxylic acid
CID 123966453
1-(2-propan-2-yl-1,3-oxazol-4-yl)propan-1-one
CID 133054612
2-[(1R)-1,5-diaminopentyl]-1,3-oxazole-4-carboxylic acid
CID 101420648
N,N-diethyl-2-propan-2-yl-1,3-oxazole-4-carboxamide
CID 86165247
ethane;2-methyl-1,3-oxazole-4-carboxylic acid
CID 144678746
2-(2-aminopentan-3-yl)-1,3-oxazole-4-carboxamide
CID 77463883
2-(1-aminobutyl)-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 5156440
2-acetyl-1,3-oxazole-4-carboxylic acid
CID 67168521

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(2S)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid (CID 161037098) is 2-[(2S)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2S)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(2S)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid is CCC[C@H](C)c1nc(C(=O)O)co1.
What is the InChIKey of 2-[(2S)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is OKPCZUHMFAISDU-LURJTMIESA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-4-6(2)8-10-7(5-13-8)9(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)/t6-/m0/s1.
What are the key properties of 2-[(2S)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid?
2-[(2S)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-pentan-2-yl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 161037098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).