ethyl 5-(2-benzyl-2-ethylpyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate

C18H23N3O3 — CID 167777783

IUPACethyl 5-(2-benzyl-2-ethylpyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(N2CCCC2(CC)Cc2ccccc2)o1
InChIInChI=1S/C18H23N3O3/c1-3-18(13-14-9-6-5-7-10-14)11-8-12-21(18)17-20-19-15(24-17)16(22)23-4-2/h5-7,9-10H,3-4,8,11-13H2,1-2H3
InChIKeyQPGKPAULZMDXIC-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.24
Rot. Bonds6

About ethyl 5-(2-benzyl-2-ethylpyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(2-benzyl-2-ethylpyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 167777783) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 5-(2-benzyl-2-ethylpyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-benzyl-2-ethylpyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID167777783
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameethyl 5-(2-benzyl-2-ethylpyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(N2CCCC2(CC)Cc2ccccc2)o1
InChIInChI=1S/C18H23N3O3/c1-3-18(13-14-9-6-5-7-10-14)11-8-12-21(18)17-20-19-15(24-17)16(22)23-4-2/h5-7,9-10H,3-4,8,11-13H2,1-2H3
InChIKeyQPGKPAULZMDXIC-UHFFFAOYSA-N
XLogP3.24
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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(2R)-2-benzyl-2-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylic acid
CID 87064750
ethyl 3-oxo-7a-phenylmethoxy-6,7-dihydro-5H-pyrrolo[2,1-b][1,3]oxazole-2-carboxylate
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ethyl 2-[(3R)-3-benzyl-3-hydroxy-2-oxopiperidin-1-yl]acetate
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ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116699772
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl 5-(2-methyl-1-phenylbutyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960780
ethyl 4-phenyl-5-(2-phenylethyl)-1,3-oxazole-2-carboxylate
CID 143259904
ethyl 5-[4-(3-methylimidazol-4-yl)piperidin-1-yl]-1,3,4-oxadiazole-2-carboxylate
CID 167869095
ethyl 5-amino-2-ethyl-3-(2-phenylethyl)imidazole-4-carboxylate
CID 174556727

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-benzyl-2-ethylpyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(2-benzyl-2-ethylpyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate (CID 167777783) is ethyl 5-(2-benzyl-2-ethylpyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(2-benzyl-2-ethylpyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(2-benzyl-2-ethylpyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(N2CCCC2(CC)Cc2ccccc2)o1.
What is the InChIKey of ethyl 5-(2-benzyl-2-ethylpyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is QPGKPAULZMDXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-18(13-14-9-6-5-7-10-14)11-8-12-21(18)17-20-19-15(24-17)16(22)23-4-2/h5-7,9-10H,3-4,8,11-13H2,1-2H3.
What are the key properties of ethyl 5-(2-benzyl-2-ethylpyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(2-benzyl-2-ethylpyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-benzyl-2-ethylpyrrolidin-1-yl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 167777783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).