2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid

C12H17NO4 — CID 114373443

IUPAC2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
SMILESCC(C)c1nc(C2CCCOC2)oc1C(=O)O
InChIInChI=1S/C12H17NO4/c1-7(2)9-10(12(14)15)17-11(13-9)8-4-3-5-16-6-8/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyMEGRCVDDHPQZMS-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.39
Rot. Bonds3

About 2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid

2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid (PubChem CID 114373443) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
PubChem CID114373443
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
SMILESCC(C)c1nc(C2CCCOC2)oc1C(=O)O
InChIInChI=1S/C12H17NO4/c1-7(2)9-10(12(14)15)17-11(13-9)8-4-3-5-16-6-8/h7-8H,3-6H2,1-2H3,(H,14,15)
InChIKeyMEGRCVDDHPQZMS-UHFFFAOYSA-N
XLogP2.39
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-1-phenoxycarbonylpyrrolidin-3-yl]-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 125454292
4-ethyl-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid
CID 104842551
2-(2-ethyloxolan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114106018
5-(oxan-3-yl)-2-propan-2-yl-1,3-thiazole-4-carboxylic acid
CID 106510949
ethyl 2-(oxan-3-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199495
2-(oxan-3-yl)-1,3-oxazole-4-carboxylic acid
CID 63014929
4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid
CID 114374696
4-(difluoromethyl)-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid
CID 103198815
2,4-dicyclopropyl-1,3-oxazole-5-carboxylic acid
CID 114374227
3-[2-(oxan-3-yl)-1,3-oxazol-4-yl]propanoic acid
CID 115034902
N-methyl-1-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 63014214
3,3-dimethyl-4-[5-(oxan-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 55151252

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid (CID 114373443) is 2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid is CC(C)c1nc(C2CCCOC2)oc1C(=O)O.
What is the InChIKey of 2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
The InChIKey is MEGRCVDDHPQZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-7(2)9-10(12(14)15)17-11(13-9)8-4-3-5-16-6-8/h7-8H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid?
2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114373443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).