ethyl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-oxoacetate

C14H15N3O5 — CID 110320032

IUPACethyl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCc1nnc(-c2cccc(OC)c2)o1
InChIInChI=1S/C14H15N3O5/c1-3-21-14(19)12(18)15-8-11-16-17-13(22-11)9-5-4-6-10(7-9)20-2/h4-7H,3,8H2,1-2H3,(H,15,18)
InChIKeyUQIMMNFMTAQWHC-UHFFFAOYSA-N
MW305.29 g/mol
LogP0.92
Rot. Bonds5

About ethyl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-oxoacetate

ethyl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-oxoacetate (PubChem CID 110320032) has the molecular formula C14H15N3O5 and a molecular weight of 305.29 g/mol. Its IUPAC name is ethyl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-oxoacetate
PubChem CID110320032
Molecular FormulaC14H15N3O5
Molecular Weight305.29 g/mol
Exact Mass305.10
IUPAC Nameethyl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCc1nnc(-c2cccc(OC)c2)o1
InChIInChI=1S/C14H15N3O5/c1-3-21-14(19)12(18)15-8-11-16-17-13(22-11)9-5-4-6-10(7-9)20-2/h4-7H,3,8H2,1-2H3,(H,15,18)
InChIKeyUQIMMNFMTAQWHC-UHFFFAOYSA-N
XLogP0.92
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethoxy-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110320005
3-(3-methoxyphenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propanamide
CID 110408609
1-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 62139034
N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62136683
N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propanamide
CID 110321801
methyl N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]carbamate
CID 110321860
ethyl 2-[[2-(3-methoxyphenyl)-1,3-oxazol-5-yl]amino]-2-oxoacetate
CID 13172203
2-ethyl-N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]butanamide
CID 110321810
3-(2-fluorophenyl)-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylpropanamide
CID 110615884
methyl 5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619027
methyl N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]carbamate
CID 110319437
2-(4-methoxyphenyl)-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]acetamide
CID 110319409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-oxoacetate (CID 110320032) is ethyl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-oxoacetate is CCOC(=O)C(=O)NCc1nnc(-c2cccc(OC)c2)o1.
What is the InChIKey of ethyl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-oxoacetate?
The InChIKey is UQIMMNFMTAQWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5/c1-3-21-14(19)12(18)15-8-11-16-17-13(22-11)9-5-4-6-10(7-9)20-2/h4-7H,3,8H2,1-2H3,(H,15,18).
What are the key properties of ethyl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-oxoacetate?
ethyl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-oxoacetate has a molecular weight of 305.29 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methylamino]-2-oxoacetate is sourced from PubChem (CID 110320032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).