methyl 2-[[3-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]amino]acetate

C18H22N4O5 — CID 91911404

IUPACmethyl 2-[[3-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)N1CC(c2nc(CCOCc3ccccc3)no2)C1
InChIInChI=1S/C18H22N4O5/c1-25-16(23)9-19-18(24)22-10-14(11-22)17-20-15(21-27-17)7-8-26-12-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,19,24)
InChIKeyIKPCWIKJGCMVQV-UHFFFAOYSA-N
MW374.40 g/mol
LogP1.11
Rot. Bonds8

About methyl 2-[[3-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]amino]acetate

methyl 2-[[3-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]amino]acetate (PubChem CID 91911404) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is methyl 2-[[3-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]amino]acetate
PubChem CID91911404
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Namemethyl 2-[[3-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)N1CC(c2nc(CCOCc3ccccc3)no2)C1
InChIInChI=1S/C18H22N4O5/c1-25-16(23)9-19-18(24)22-10-14(11-22)17-20-15(21-27-17)7-8-26-12-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,19,24)
InChIKeyIKPCWIKJGCMVQV-UHFFFAOYSA-N
XLogP1.11
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]amino]acetate (CID 91911404) is methyl 2-[[3-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]amino]acetate is COC(=O)CNC(=O)N1CC(c2nc(CCOCc3ccccc3)no2)C1.
What is the InChIKey of methyl 2-[[3-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]amino]acetate?
The InChIKey is IKPCWIKJGCMVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-25-16(23)9-19-18(24)22-10-14(11-22)17-20-15(21-27-17)7-8-26-12-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,19,24).
What are the key properties of methyl 2-[[3-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]amino]acetate?
methyl 2-[[3-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]amino]acetate has a molecular weight of 374.40 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]amino]acetate is sourced from PubChem (CID 91911404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).