methyl 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate

C9H15N3O3 — CID 106398664

IUPACmethyl 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate
SMILESCOC(=O)C(C)(C)CNCc1ncon1
InChIInChI=1S/C9H15N3O3/c1-9(2,8(13)14-3)5-10-4-7-11-6-15-12-7/h6,10H,4-5H2,1-3H3
InChIKeyXUPCKDWLVKRWLE-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.36
Rot. Bonds5

About methyl 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate

methyl 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate (PubChem CID 106398664) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate
PubChem CID106398664
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Namemethyl 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate
SMILESCOC(=O)C(C)(C)CNCc1ncon1
InChIInChI=1S/C9H15N3O3/c1-9(2,8(13)14-3)5-10-4-7-11-6-15-12-7/h6,10H,4-5H2,1-3H3
InChIKeyXUPCKDWLVKRWLE-UHFFFAOYSA-N
XLogP0.36
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,3,3-Trifluoro-2-[(1,2,4-oxadiazol-3-ylmethylamino)methyl]propanoic acid
CID 106401744
2-fluoro-2-methyl-N-(1,2,4-oxadiazol-3-ylmethyl)propanamide
CID 130562161
2,2-Difluoro-3-{[(1,2,4-oxadiazol-3-yl)methyl]amino}propanoic acid
CID 165789001
3-(1,2,4-Oxadiazol-3-ylmethylamino)propanoic acid
CID 43466754
3-[Tert-butyl(1,2,4-oxadiazol-3-ylmethyl)amino]propanoic acid
CID 60833660
3-[1,2,4-Oxadiazol-3-ylmethyl(propan-2-yl)amino]propanoic acid
CID 60840191
3-[Methyl(1,2,4-oxadiazol-3-ylmethyl)amino]propanoic acid
CID 60987332
3-[Ethyl(1,2,4-oxadiazol-3-ylmethyl)amino]propanoic acid
CID 61009517
2-Methyl-3-[methyl(1,2,4-oxadiazol-3-ylmethyl)amino]propanoic acid
CID 61599660
Ethyl 3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]propanoate
CID 61972135
Ethyl 3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propanoate
CID 61972701
Ethyl 3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate
CID 61972702

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate (CID 106398664) is methyl 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate is COC(=O)C(C)(C)CNCc1ncon1.
What is the InChIKey of methyl 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate?
The InChIKey is XUPCKDWLVKRWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-9(2,8(13)14-3)5-10-4-7-11-6-15-12-7/h6,10H,4-5H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate?
methyl 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate has a molecular weight of 213.24 g/mol, XLogP of 0.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(1,2,4-oxadiazol-3-ylmethylamino)propanoate is sourced from PubChem (CID 106398664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).