5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylic acid

C17H23N3O4 — CID 68636480

IUPAC5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylic acid
SMILESCC(C)(C)c1nc(-c2cc(C(=O)O)no2)cn1CC1CCOCC1
InChIInChI=1S/C17H23N3O4/c1-17(2,3)16-18-13(14-8-12(15(21)22)19-24-14)10-20(16)9-11-4-6-23-7-5-11/h8,10-11H,4-7,9H2,1-3H3,(H,21,22)
InChIKeyKTDSSMPERFMTIL-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.96
Rot. Bonds4

About 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylic acid

5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylic acid (PubChem CID 68636480) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylic acid
PubChem CID68636480
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylic acid
SMILESCC(C)(C)c1nc(-c2cc(C(=O)O)no2)cn1CC1CCOCC1
InChIInChI=1S/C17H23N3O4/c1-17(2,3)16-18-13(14-8-12(15(21)22)19-24-14)10-20(16)9-11-4-6-23-7-5-11/h8,10-11H,4-7,9H2,1-3H3,(H,21,22)
InChIKeyKTDSSMPERFMTIL-UHFFFAOYSA-N
XLogP2.96
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylic acid (CID 68636480) is 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylic acid is CC(C)(C)c1nc(-c2cc(C(=O)O)no2)cn1CC1CCOCC1.
What is the InChIKey of 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is KTDSSMPERFMTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-17(2,3)16-18-13(14-8-12(15(21)22)19-24-14)10-20(16)9-11-4-6-23-7-5-11/h8,10-11H,4-7,9H2,1-3H3,(H,21,22).
What are the key properties of 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylic acid?
5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 68636480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).