2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid

C8H13N3O3 — CID 106399128

IUPAC2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid
SMILESCC(C)(CNCc1ncon1)C(=O)O
InChIInChI=1S/C8H13N3O3/c1-8(2,7(12)13)4-9-3-6-10-5-14-11-6/h5,9H,3-4H2,1-2H3,(H,12,13)
InChIKeyBIMBUVFCYYHCHC-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.27
Rot. Bonds5

About 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid

2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid (PubChem CID 106399128) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid
PubChem CID106399128
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid
SMILESCC(C)(CNCc1ncon1)C(=O)O
InChIInChI=1S/C8H13N3O3/c1-8(2,7(12)13)4-9-3-6-10-5-14-11-6/h5,9H,3-4H2,1-2H3,(H,12,13)
InChIKeyBIMBUVFCYYHCHC-UHFFFAOYSA-N
XLogP0.27
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid (CID 106399128) is 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid is CC(C)(CNCc1ncon1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid?
The InChIKey is BIMBUVFCYYHCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-8(2,7(12)13)4-9-3-6-10-5-14-11-6/h5,9H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid?
2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid has a molecular weight of 199.21 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoic acid is sourced from PubChem (CID 106399128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).