(5-phenyl-1,2-oxazol-3-yl)methyl adamantane-2-carboxylate

C21H23NO3 — CID 9339187

IUPAC(5-phenyl-1,2-oxazol-3-yl)methyl adamantane-2-carboxylate
SMILESO=C(OCc1cc(-c2ccccc2)on1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H23NO3/c23-21(20-16-7-13-6-14(9-16)10-17(20)8-13)24-12-18-11-19(25-22-18)15-4-2-1-3-5-15/h1-5,11,13-14,16-17,20H,6-10,12H2
InChIKeyYKUXSENPIJHUBB-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.46
Rot. Bonds4

About (5-phenyl-1,2-oxazol-3-yl)methyl adamantane-2-carboxylate

(5-phenyl-1,2-oxazol-3-yl)methyl adamantane-2-carboxylate (PubChem CID 9339187) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is (5-phenyl-1,2-oxazol-3-yl)methyl adamantane-2-carboxylate.

Molecular Properties

Compound Name(5-phenyl-1,2-oxazol-3-yl)methyl adamantane-2-carboxylate
PubChem CID9339187
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name(5-phenyl-1,2-oxazol-3-yl)methyl adamantane-2-carboxylate
SMILESO=C(OCc1cc(-c2ccccc2)on1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H23NO3/c23-21(20-16-7-13-6-14(9-16)10-17(20)8-13)24-12-18-11-19(25-22-18)15-4-2-1-3-5-15/h1-5,11,13-14,16-17,20H,6-10,12H2
InChIKeyYKUXSENPIJHUBB-UHFFFAOYSA-N
XLogP4.46
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,2-oxazol-3-yl)methyl adamantane-2-carboxylate?
The IUPAC name of (5-phenyl-1,2-oxazol-3-yl)methyl adamantane-2-carboxylate (CID 9339187) is (5-phenyl-1,2-oxazol-3-yl)methyl adamantane-2-carboxylate.
What is the SMILES notation for (5-phenyl-1,2-oxazol-3-yl)methyl adamantane-2-carboxylate?
The canonical SMILES for (5-phenyl-1,2-oxazol-3-yl)methyl adamantane-2-carboxylate is O=C(OCc1cc(-c2ccccc2)on1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of (5-phenyl-1,2-oxazol-3-yl)methyl adamantane-2-carboxylate?
The InChIKey is YKUXSENPIJHUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c23-21(20-16-7-13-6-14(9-16)10-17(20)8-13)24-12-18-11-19(25-22-18)15-4-2-1-3-5-15/h1-5,11,13-14,16-17,20H,6-10,12H2.
What are the key properties of (5-phenyl-1,2-oxazol-3-yl)methyl adamantane-2-carboxylate?
(5-phenyl-1,2-oxazol-3-yl)methyl adamantane-2-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,2-oxazol-3-yl)methyl adamantane-2-carboxylate is sourced from PubChem (CID 9339187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).