[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate

C24H27FN2O5 — CID 2448346

IUPAC[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate
SMILESCOc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)OCC(=O)Nc5cc(C)on5)(C4)C2)C3)c(F)c1
InChIInChI=1S/C24H27FN2O5/c1-14-5-20(27-32-14)26-21(28)12-31-22(29)24-10-15-6-16(11-24)9-23(8-15,13-24)18-4-3-17(30-2)7-19(18)25/h3-5,7,15-16H,6,8-13H2,1-2H3,(H,26,27,28)/t15-,16+,23?,24?
InChIKeyTUVDNVXFRDLDDK-NYRSABAFSA-N
MW442.49 g/mol
LogP4.15
Rot. Bonds6

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate (PubChem CID 2448346) has the molecular formula C24H27FN2O5 and a molecular weight of 442.49 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate
PubChem CID2448346
Molecular FormulaC24H27FN2O5
Molecular Weight442.49 g/mol
Exact Mass442.19
IUPAC Name[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate
SMILESCOc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)OCC(=O)Nc5cc(C)on5)(C4)C2)C3)c(F)c1
InChIInChI=1S/C24H27FN2O5/c1-14-5-20(27-32-14)26-21(28)12-31-22(29)24-10-15-6-16(11-24)9-23(8-15,13-24)18-4-3-17(30-2)7-19(18)25/h3-5,7,15-16H,6,8-13H2,1-2H3,(H,26,27,28)/t15-,16+,23?,24?
InChIKeyTUVDNVXFRDLDDK-NYRSABAFSA-N
XLogP4.15
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate?
The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate (CID 2448346) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate.
What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate?
The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate is COc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)OCC(=O)Nc5cc(C)on5)(C4)C2)C3)c(F)c1.
What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate?
The InChIKey is TUVDNVXFRDLDDK-NYRSABAFSA-N. The full InChI is InChI=1S/C24H27FN2O5/c1-14-5-20(27-32-14)26-21(28)12-31-22(29)24-10-15-6-16(11-24)9-23(8-15,13-24)18-4-3-17(30-2)7-19(18)25/h3-5,7,15-16H,6,8-13H2,1-2H3,(H,26,27,28)/t15-,16+,23?,24?.
What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate?
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate has a molecular weight of 442.49 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylate is sourced from PubChem (CID 2448346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).