2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]-2-methylpropanoic acid

C12H21N3O3 — CID 55123457

IUPAC2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]-2-methylpropanoic acid
SMILESCN(Cc1noc(C(C)(C)C)n1)C(C)(C)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-11(2,3)9-13-8(14-18-9)7-15(6)12(4,5)10(16)17/h7H2,1-6H3,(H,16,17)
InChIKeyLLNUXBNJOLNYRA-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.66
Rot. Bonds4

About 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]-2-methylpropanoic acid

2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 55123457) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID55123457
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]-2-methylpropanoic acid
SMILESCN(Cc1noc(C(C)(C)C)n1)C(C)(C)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-11(2,3)9-13-8(14-18-9)7-15(6)12(4,5)10(16)17/h7H2,1-6H3,(H,16,17)
InChIKeyLLNUXBNJOLNYRA-UHFFFAOYSA-N
XLogP1.66
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 45807461
CID 45807461
CID 45807471
CID 45807471
CID 53544370
CID 53544370
CID 93978760
CID 93978760
CID 97239688
CID 97239688
CID 161554746
CID 161554746
CID 79257878
CID 79257878
CID 79257949
CID 79257949
CID 79258197
CID 79258197
CID 79258429
CID 79258429
CID 79258689
CID 79258689
CID 79258779
CID 79258779

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]-2-methylpropanoic acid (CID 55123457) is 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]-2-methylpropanoic acid is CN(Cc1noc(C(C)(C)C)n1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is LLNUXBNJOLNYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-11(2,3)9-13-8(14-18-9)7-15(6)12(4,5)10(16)17/h7H2,1-6H3,(H,16,17).
What are the key properties of 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]-2-methylpropanoic acid?
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 255.32 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55123457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).