2-(2-bicyclo[2.2.1]heptanyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid

C15H21NO3 — CID 114372753

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(C2CC3CCC2C3)oc1C(=O)O
InChIInChI=1S/C15H21NO3/c1-15(2,3)12-11(14(17)18)19-13(16-12)10-7-8-4-5-9(10)6-8/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyDHSIBFFRIIFHJN-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.57
Rot. Bonds2

About 2-(2-bicyclo[2.2.1]heptanyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid

2-(2-bicyclo[2.2.1]heptanyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid (PubChem CID 114372753) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
PubChem CID114372753
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(C2CC3CCC2C3)oc1C(=O)O
InChIInChI=1S/C15H21NO3/c1-15(2,3)12-11(14(17)18)19-13(16-12)10-7-8-4-5-9(10)6-8/h8-10H,4-7H2,1-3H3,(H,17,18)
InChIKeyDHSIBFFRIIFHJN-UHFFFAOYSA-N
XLogP3.57
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-Bicyclo[2.2.1]heptanyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198820
2-(4-Tert-butylcyclohexyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 103198869
Ethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199074
Ethyl 2-(2-bicyclo[2.2.1]heptanyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199467
4-Ethyl-2-[4-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid
CID 104842340
4-Ethyl-2-[3-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid
CID 104842396
2-(4,4-Difluorocyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842461
4-Ethyl-2-[2-(trifluoromethyl)cyclohexyl]-1,3-oxazole-5-carboxylic acid
CID 104842470
4-(Difluoromethyl)-2-(3-tricyclo[3.2.1.02,4]octanyl)-1,3-oxazole-5-carboxylic acid
CID 105672710
2-(3-Tricyclo[3.2.1.02,4]octanyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 105672712
4-(Difluoromethyl)-2-(2,2-dimethylcyclopentyl)-1,3-oxazole-5-carboxylic acid
CID 107185723
2-(2,2-Dimethylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 107185730

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid (CID 114372753) is 2-(2-bicyclo[2.2.1]heptanyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid is CC(C)(C)c1nc(C2CC3CCC2C3)oc1C(=O)O.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is DHSIBFFRIIFHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2,3)12-11(14(17)18)19-13(16-12)10-7-8-4-5-9(10)6-8/h8-10H,4-7H2,1-3H3,(H,17,18).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid?
2-(2-bicyclo[2.2.1]heptanyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 263.34 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114372753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).