methyl 2-acetyl-5-amino-3-naphthalen-1-yl-3H-1,2-oxazole-4-carboxylate

C17H16N2O4 — CID 102235365

IUPACmethyl 2-acetyl-5-amino-3-naphthalen-1-yl-3H-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1=C(N)ON(C(C)=O)C1c1cccc2ccccc12
InChIInChI=1S/C17H16N2O4/c1-10(20)19-15(14(16(18)23-19)17(21)22-2)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,15H,18H2,1-2H3
InChIKeyBFKYDSQFQKAGEK-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.02
Rot. Bonds2

About methyl 2-acetyl-5-amino-3-naphthalen-1-yl-3H-1,2-oxazole-4-carboxylate

methyl 2-acetyl-5-amino-3-naphthalen-1-yl-3H-1,2-oxazole-4-carboxylate (PubChem CID 102235365) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl 2-acetyl-5-amino-3-naphthalen-1-yl-3H-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetyl-5-amino-3-naphthalen-1-yl-3H-1,2-oxazole-4-carboxylate
PubChem CID102235365
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Namemethyl 2-acetyl-5-amino-3-naphthalen-1-yl-3H-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1=C(N)ON(C(C)=O)C1c1cccc2ccccc12
InChIInChI=1S/C17H16N2O4/c1-10(20)19-15(14(16(18)23-19)17(21)22-2)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,15H,18H2,1-2H3
InChIKeyBFKYDSQFQKAGEK-UHFFFAOYSA-N
XLogP2.02
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-5-amino-3-naphthalen-1-yl-3H-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 2-acetyl-5-amino-3-naphthalen-1-yl-3H-1,2-oxazole-4-carboxylate (CID 102235365) is methyl 2-acetyl-5-amino-3-naphthalen-1-yl-3H-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-acetyl-5-amino-3-naphthalen-1-yl-3H-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-acetyl-5-amino-3-naphthalen-1-yl-3H-1,2-oxazole-4-carboxylate is COC(=O)C1=C(N)ON(C(C)=O)C1c1cccc2ccccc12.
What is the InChIKey of methyl 2-acetyl-5-amino-3-naphthalen-1-yl-3H-1,2-oxazole-4-carboxylate?
The InChIKey is BFKYDSQFQKAGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-10(20)19-15(14(16(18)23-19)17(21)22-2)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,15H,18H2,1-2H3.
What are the key properties of methyl 2-acetyl-5-amino-3-naphthalen-1-yl-3H-1,2-oxazole-4-carboxylate?
methyl 2-acetyl-5-amino-3-naphthalen-1-yl-3H-1,2-oxazole-4-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-5-amino-3-naphthalen-1-yl-3H-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 102235365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).