2,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid

C9H15N3O3 — CID 79624863

IUPAC2,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
SMILESCc1noc(CNCC(C)(C)C(=O)O)n1
InChIInChI=1S/C9H15N3O3/c1-6-11-7(15-12-6)4-10-5-9(2,3)8(13)14/h10H,4-5H2,1-3H3,(H,13,14)
InChIKeyXQRCYXMUBMVDRM-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.58
Rot. Bonds5

About 2,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid

2,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid (PubChem CID 79624863) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
PubChem CID79624863
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Name2,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
SMILESCc1noc(CNCC(C)(C)C(=O)O)n1
InChIInChI=1S/C9H15N3O3/c1-6-11-7(15-12-6)4-10-5-9(2,3)8(13)14/h10H,4-5H2,1-3H3,(H,13,14)
InChIKeyXQRCYXMUBMVDRM-UHFFFAOYSA-N
XLogP0.58
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3-Isopropyl-1,2,4-oxadiazol-5-yl)methyl]methylamine trifluoroacetate
CID 53398840
3,3,3-Trifluoro-2-methyl-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid
CID 79788688
2-[(3-Ethyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788939
2-[(5-Ethyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790540
3,3,3-Trifluoro-2-methyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid
CID 79790775
3,3,3-Trifluoro-2-methyl-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
CID 79790949
3,3,3-Trifluoro-2-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
CID 79791168
2-[(3-Tert-butyl-1,2,4-oxadiazol-5-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791183
3,3,3-Trifluoro-2-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylamino]propanoic acid
CID 79791397
3,3,3-Trifluoro-2-methyl-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid
CID 79791592
2-[(5-Tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791824
3,3,3-Trifluoro-2-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]propanoic acid
CID 103241464

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid (CID 79624863) is 2,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid is Cc1noc(CNCC(C)(C)C(=O)O)n1.
What is the InChIKey of 2,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
The InChIKey is XQRCYXMUBMVDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-6-11-7(15-12-6)4-10-5-9(2,3)8(13)14/h10H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 2,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid?
2,2-dimethyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid has a molecular weight of 213.24 g/mol, XLogP of 0.58, 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-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 79624863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).