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

C9H13N3O3 — CID 115077063

IUPAC2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]acetic acid
SMILESCN1CCC(c2nc(CC(=O)O)no2)C1
InChIInChI=1S/C9H13N3O3/c1-12-3-2-6(5-12)9-10-7(11-15-9)4-8(13)14/h6H,2-5H2,1H3,(H,13,14)
InChIKeyXONUSWCQCDEZIO-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.12
Rot. Bonds3

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

2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]acetic acid (PubChem CID 115077063) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]acetic acid
PubChem CID115077063
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]acetic acid
SMILESCN1CCC(c2nc(CC(=O)O)no2)C1
InChIInChI=1S/C9H13N3O3/c1-12-3-2-6(5-12)9-10-7(11-15-9)4-8(13)14/h6H,2-5H2,1H3,(H,13,14)
InChIKeyXONUSWCQCDEZIO-UHFFFAOYSA-N
XLogP0.12
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 ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-(1-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]acetic acid
CID 115077226
3-methyl-5-[(3R)-1-methylpyrrolidin-3-yl]-1,2,4-oxadiazole
CID 92845934
2-[2-(1-methylpyrrolidin-3-yl)-1,3-oxazol-5-yl]acetic acid
CID 115085042
5-[(3S)-1-methylpyrrolidin-3-yl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2,4-oxadiazole
CID 166300400
N-methyl-1-[5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 115077172
3-[5-(1-propan-2-ylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115077232
2-[2-(1-methylpyrrolidin-3-yl)-1,3-thiazol-5-yl]acetic acid
CID 115089869
2-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-4-yl]acetic acid
CID 79606646
1-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115077121
(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethylpiperidine-1-carboxamide
CID 97193337
5-(1-methylpyrrolidin-3-yl)-3-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 115077005
N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine
CID 95303561

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]acetic acid?
The IUPAC name of 2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]acetic acid (CID 115077063) is 2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]acetic acid?
The canonical SMILES for 2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]acetic acid is CN1CCC(c2nc(CC(=O)O)no2)C1.
What is the InChIKey of 2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]acetic acid?
The InChIKey is XONUSWCQCDEZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-12-3-2-6(5-12)9-10-7(11-15-9)4-8(13)14/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]acetic acid?
2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]acetic acid has a molecular weight of 211.22 g/mol, XLogP of 0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-methylpyrrolidin-3-yl)-1,2,4-oxadiazol-3-yl]acetic acid is sourced from PubChem (CID 115077063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).