3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid

C16H18N2O3 — CID 103500568

IUPAC3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1nc(C2CCc3ccccc32)no1
InChIInChI=1S/C16H18N2O3/c1-9(10(2)16(19)20)15-17-14(18-21-15)13-8-7-11-5-3-4-6-12(11)13/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,20)
InChIKeyMSUMHUVDEMTAGA-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.97
Rot. Bonds4

About 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid

3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid (PubChem CID 103500568) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
PubChem CID103500568
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)c1nc(C2CCc3ccccc32)no1
InChIInChI=1S/C16H18N2O3/c1-9(10(2)16(19)20)15-17-14(18-21-15)13-8-7-11-5-3-4-6-12(11)13/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,20)
InChIKeyMSUMHUVDEMTAGA-UHFFFAOYSA-N
XLogP2.97
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid with MolForge

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Related Compounds

3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65404693
1-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 65408598
(1R)-1-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899514
N-methyl-3-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63350528
3-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 64986127
3-(3-cyclooctyl-1,2,4-oxadiazol-5-yl)-2-methylbutanoic acid
CID 103500634
2-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methoxyethanamine
CID 106109279
(1S)-2-methyl-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901605
2-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 55174707
3-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350305
(1S)-2-methyl-1-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900106
1-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
CID 65405086

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
The IUPAC name of 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid (CID 103500568) is 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid.
What is the SMILES notation for 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
The canonical SMILES for 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid is CC(C(=O)O)C(C)c1nc(C2CCc3ccccc32)no1.
What is the InChIKey of 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
The InChIKey is MSUMHUVDEMTAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-9(10(2)16(19)20)15-17-14(18-21-15)13-8-7-11-5-3-4-6-12(11)13/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid?
3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1H-inden-1-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid is sourced from PubChem (CID 103500568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).