oxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate

C16H14F3N3O6 — CID 137366768

IUPACoxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate
SMILESCON(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)C(=O)OC1COC1
InChIInChI=1S/C16H14F3N3O6/c1-25-22(13(23)14(24)27-11-7-26-8-11)6-9-2-4-10(5-3-9)12-20-15(28-21-12)16(17,18)19/h2-5,11H,6-8H2,1H3
InChIKeyDSINMFYFTSVJID-UHFFFAOYSA-N
MW401.30 g/mol
LogP1.59
Rot. Bonds5

About oxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate

oxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate (PubChem CID 137366768) has the molecular formula C16H14F3N3O6 and a molecular weight of 401.30 g/mol. Its IUPAC name is oxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameoxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate
PubChem CID137366768
Molecular FormulaC16H14F3N3O6
Molecular Weight401.30 g/mol
Exact Mass401.08
IUPAC Nameoxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate
SMILESCON(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)C(=O)OC1COC1
InChIInChI=1S/C16H14F3N3O6/c1-25-22(13(23)14(24)27-11-7-26-8-11)6-9-2-4-10(5-3-9)12-20-15(28-21-12)16(17,18)19/h2-5,11H,6-8H2,1H3
InChIKeyDSINMFYFTSVJID-UHFFFAOYSA-N
XLogP1.59
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze oxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate with MolForge

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Related Compounds

N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 139509769
N-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclopropane-1-carboxamide
CID 155768792
(2E)-N-methoxy-2-methoxyimino-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 137366634
N,3-dimethoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 155768779
but-2-ynyl N-methoxy-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamate
CID 146521126
(1E)-N-methoxy-2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethanimidoyl cyanide
CID 137366736
N-methoxy-2-oxo-2-thiophen-2-yl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
CID 137366637
N-methoxy-2-methyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
CID 155768296
1-methoxy-3-methyl-3-(2,2,2-trifluoroethyl)-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521200
1-methoxy-3-methyl-3-propan-2-yl-1-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]urea
CID 146521098
2-[[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]carbamoyl]-methylamino]-N-methylacetamide
CID 146521232
N-[2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoethyl]cyclopropanecarboxamide
CID 166653770

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate?
The IUPAC name of oxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate (CID 137366768) is oxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate.
What is the SMILES notation for oxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate?
The canonical SMILES for oxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate is CON(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)C(=O)C(=O)OC1COC1.
What is the InChIKey of oxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate?
The InChIKey is DSINMFYFTSVJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O6/c1-25-22(13(23)14(24)27-11-7-26-8-11)6-9-2-4-10(5-3-9)12-20-15(28-21-12)16(17,18)19/h2-5,11H,6-8H2,1H3.
What are the key properties of oxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate?
oxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate has a molecular weight of 401.30 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 2-[methoxy-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]-2-oxoacetate is sourced from PubChem (CID 137366768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).