4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid;1,2,5-oxadiazole

C9H15N3O5 — CID 174828481

IUPAC4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid;1,2,5-oxadiazole
SMILESCC(C)(N)OC(=O)CCC(=O)O.c1cnon1
InChIInChI=1S/C7H13NO4.C2H2N2O/c1-7(2,8)12-6(11)4-3-5(9)10;1-2-4-5-3-1/h3-4,8H2,1-2H3,(H,9,10);1-2H
InChIKeyCJILOFFDMBHADH-UHFFFAOYSA-N
MW245.23 g/mol
LogP0.16
Rot. Bonds4

About 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid;1,2,5-oxadiazole

4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid;1,2,5-oxadiazole (PubChem CID 174828481) has the molecular formula C9H15N3O5 and a molecular weight of 245.23 g/mol. Its IUPAC name is 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid;1,2,5-oxadiazole.

Molecular Properties

Compound Name4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid;1,2,5-oxadiazole
PubChem CID174828481
Molecular FormulaC9H15N3O5
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Name4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid;1,2,5-oxadiazole
SMILESCC(C)(N)OC(=O)CCC(=O)O.c1cnon1
InChIInChI=1S/C7H13NO4.C2H2N2O/c1-7(2,8)12-6(11)4-3-5(9)10;1-2-4-5-3-1/h3-4,8H2,1-2H3,(H,9,10);1-2H
InChIKeyCJILOFFDMBHADH-UHFFFAOYSA-N
XLogP0.16
TPSA128.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid
CID 174828482
4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 90399404
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
4-oxo-4-(2,2,4,6,6-pentamethylheptan-4-yloxy)butanoic acid
CID 172815297
4-[3-(2-methylbutan-2-yloxy)-3-oxopropoxy]-4-oxobutanoic acid
CID 20776605
4-(5-hydroxy-2,5-dimethylhexan-2-yl)oxy-4-oxobutanoic acid
CID 87141703
sodium;4-ethoxy-4-oxobutanoic acid;hydride
CID 173021123
potassium;2-aminopropan-2-yl tetradecanoate;hydride
CID 173096549
4-oxo-4-(2,2,3,3-tetramethylbutoxy)butanoic acid
CID 156630139
4-oxo-4-(2-prop-2-enoyloxypropan-2-yloxy)butanoic acid
CID 139728665
4-[3,3-bis(sulfanyl)butanoyloxy]-4-oxobutanoic acid
CID 155075210
4-[5-(2-methylbutan-2-yloxy)-5-oxopentoxy]-4-oxobutanoic acid
CID 59270037

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid;1,2,5-oxadiazole?
The IUPAC name of 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid;1,2,5-oxadiazole (CID 174828481) is 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid;1,2,5-oxadiazole.
What is the SMILES notation for 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid;1,2,5-oxadiazole?
The canonical SMILES for 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid;1,2,5-oxadiazole is CC(C)(N)OC(=O)CCC(=O)O.c1cnon1.
What is the InChIKey of 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid;1,2,5-oxadiazole?
The InChIKey is CJILOFFDMBHADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4.C2H2N2O/c1-7(2,8)12-6(11)4-3-5(9)10;1-2-4-5-3-1/h3-4,8H2,1-2H3,(H,9,10);1-2H.
What are the key properties of 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid;1,2,5-oxadiazole?
4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid;1,2,5-oxadiazole has a molecular weight of 245.23 g/mol, XLogP of 0.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropan-2-yloxy)-4-oxobutanoic acid;1,2,5-oxadiazole is sourced from PubChem (CID 174828481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).