methyl 4-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]butanoate

C9H14N4O4 — CID 62686347

IUPACmethyl 4-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1nonc1N
InChIInChI=1S/C9H14N4O4/c1-13(5-3-4-6(14)16-2)9(15)7-8(10)12-17-11-7/h3-5H2,1-2H3,(H2,10,12)
InChIKeyMNZZRMGDWWVDRW-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.32
Rot. Bonds5

About methyl 4-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]butanoate

methyl 4-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]butanoate (PubChem CID 62686347) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is methyl 4-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]butanoate
PubChem CID62686347
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Namemethyl 4-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1nonc1N
InChIInChI=1S/C9H14N4O4/c1-13(5-3-4-6(14)16-2)9(15)7-8(10)12-17-11-7/h3-5H2,1-2H3,(H2,10,12)
InChIKeyMNZZRMGDWWVDRW-UHFFFAOYSA-N
XLogP-0.32
TPSA111.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[(4-amino-1H-pyrazole-5-carbonyl)-methylamino]butanoate
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methyl 4-[methyl-(2-methylpyrazole-3-carbonyl)amino]butanoate
CID 55006160
3-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-tert-butylamino]propanoic acid
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methyl 4-[1H-imidazole-5-carbonyl(methyl)amino]butanoate
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methyl 4-[methyl-(4-methyl-1,2-oxazole-5-carbonyl)amino]butanoate
CID 66335427
methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate
CID 61290799
methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate
CID 102705214
methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate
CID 60947543
methyl 4-[[2-(3-amino-1,2,4-triazol-1-yl)acetyl]-methylamino]butanoate
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methyl 4-[furan-2-carbonyl(methyl)amino]butanoate
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methyl 4-[methyl-[2-(methylamino)acetyl]amino]butanoate
CID 60947887

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]butanoate (CID 62686347) is methyl 4-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1nonc1N.
What is the InChIKey of methyl 4-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]butanoate?
The InChIKey is MNZZRMGDWWVDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-13(5-3-4-6(14)16-2)9(15)7-8(10)12-17-11-7/h3-5H2,1-2H3,(H2,10,12).
What are the key properties of methyl 4-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]butanoate?
methyl 4-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]butanoate has a molecular weight of 242.23 g/mol, XLogP of -0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-1,2,5-oxadiazole-3-carbonyl)-methylamino]butanoate is sourced from PubChem (CID 62686347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).