5-[(2R,4S)-4-ethoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole

C9H15N3O2 — CID 130608452

IUPAC5-[(2R,4S)-4-ethoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
SMILESCCO[C@@H]1CN[C@@H](c2nc(C)no2)C1
InChIInChI=1S/C9H15N3O2/c1-3-13-7-4-8(10-5-7)9-11-6(2)12-14-9/h7-8,10H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyGEJBMQVQVAAKPT-JGVFFNPUSA-N
MW197.24 g/mol
LogP0.82
Rot. Bonds3

About 5-[(2R,4S)-4-ethoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole

5-[(2R,4S)-4-ethoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 130608452) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 5-[(2R,4S)-4-ethoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2R,4S)-4-ethoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID130608452
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name5-[(2R,4S)-4-ethoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole
SMILESCCO[C@@H]1CN[C@@H](c2nc(C)no2)C1
InChIInChI=1S/C9H15N3O2/c1-3-13-7-4-8(10-5-7)9-11-6(2)12-14-9/h7-8,10H,3-5H2,1-2H3/t7-,8+/m0/s1
InChIKeyGEJBMQVQVAAKPT-JGVFFNPUSA-N
XLogP0.82
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2R,4R)-4-methoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole;hydrochloride
CID 86775507
5-[(2R,4S)-4-fluoropyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole;hydrochloride
CID 131223525
ethyl 5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole-3-carboxylate
CID 112631467
5-(4-methoxypyrrolidin-2-yl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 82008218
3-(1-ethoxycyclohexyl)-5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole
CID 116741896
5-(4-methoxypyrrolidin-2-yl)-3-(propylsulfanylmethyl)-1,2,4-oxadiazole
CID 65130222
5-(4-methoxypyrrolidin-2-yl)-3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazole
CID 115529362
3-(4-ethylphenyl)-5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-1,2,4-oxadiazole
CID 104971418
5-(4-methoxypyrrolidin-2-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112631759
5-[(2R,4S)-4-methoxypyrrolidin-2-yl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 154735478
5-(4-methoxypyrrolidin-2-yl)-3-(4-propylcyclohexyl)-1,2,4-oxadiazole
CID 65424805
5-(4-methoxypyrrolidin-2-yl)-3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazole
CID 65134664

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-4-ethoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[(2R,4S)-4-ethoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole (CID 130608452) is 5-[(2R,4S)-4-ethoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2R,4S)-4-ethoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2R,4S)-4-ethoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole is CCO[C@@H]1CN[C@@H](c2nc(C)no2)C1.
What is the InChIKey of 5-[(2R,4S)-4-ethoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is GEJBMQVQVAAKPT-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-3-13-7-4-8(10-5-7)9-11-6(2)12-14-9/h7-8,10H,3-5H2,1-2H3/t7-,8+/m0/s1.
What are the key properties of 5-[(2R,4S)-4-ethoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole?
5-[(2R,4S)-4-ethoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 197.24 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,4S)-4-ethoxypyrrolidin-2-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 130608452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).