2-[3-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid

C9H13N3O3 — CID 115081792

IUPAC2-[3-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
SMILESCN1CCCC1c1noc(CC(=O)O)n1
InChIInChI=1S/C9H13N3O3/c1-12-4-2-3-6(12)9-10-7(15-11-9)5-8(13)14/h6H,2-5H2,1H3,(H,13,14)
InChIKeyLRYHQLRPNLSQMI-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.46
Rot. Bonds3

About 2-[3-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid

2-[3-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid (PubChem CID 115081792) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-[3-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
PubChem CID115081792
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-[3-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
SMILESCN1CCCC1c1noc(CC(=O)O)n1
InChIInChI=1S/C9H13N3O3/c1-12-4-2-3-6(12)9-10-7(15-11-9)5-8(13)14/h6H,2-5H2,1H3,(H,13,14)
InChIKeyLRYHQLRPNLSQMI-UHFFFAOYSA-N
XLogP0.46
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115081799
1-[3-(1-methylpiperidin-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 115080267
2-[3-[(1S,2R)-2-methylcyclopropyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 124509489
1-[3-(1,4-dimethylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 79666471
1-[3-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115080498
3-(1-methylpyrrolidin-2-yl)-1,2,4-thiadiazole-5-carboxylic acid
CID 82394205
2-[4-(1-methylpyrrolidin-2-yl)-1,3-thiazol-2-yl]acetic acid
CID 115035664
2-[3-(thietan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 84669424
1-[3-(1-methylpiperidin-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115079949
2-[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 65422885
2-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115336062
1-methoxy-3-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 106446024

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid (CID 115081792) is 2-[3-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid is CN1CCCC1c1noc(CC(=O)O)n1.
What is the InChIKey of 2-[3-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid?
The InChIKey is LRYHQLRPNLSQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-12-4-2-3-6(12)9-10-7(15-11-9)5-8(13)14/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-[3-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid?
2-[3-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid has a molecular weight of 211.22 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid is sourced from PubChem (CID 115081792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).