ethyl 4-[(3S)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate

C18H29N3O4 — CID 51696646

IUPACethyl 4-[(3S)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC[C@H](c2nnc(CC(C)(C)C)o2)C1
InChIInChI=1S/C18H29N3O4/c1-5-24-16(23)9-8-15(22)21-10-6-7-13(12-21)17-20-19-14(25-17)11-18(2,3)4/h13H,5-12H2,1-4H3/t13-/m0/s1
InChIKeyLIQLLRCVBVQBQX-ZDUSSCGKSA-N
MW351.45 g/mol
LogP2.71
Rot. Bonds6

About ethyl 4-[(3S)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate

ethyl 4-[(3S)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate (PubChem CID 51696646) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
PubChem CID51696646
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Nameethyl 4-[(3S)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N1CCC[C@H](c2nnc(CC(C)(C)C)o2)C1
InChIInChI=1S/C18H29N3O4/c1-5-24-16(23)9-8-15(22)21-10-6-7-13(12-21)17-20-19-14(25-17)11-18(2,3)4/h13H,5-12H2,1-4H3/t13-/m0/s1
InChIKeyLIQLLRCVBVQBQX-ZDUSSCGKSA-N
XLogP2.71
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(3S)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

[(3R)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 51696644
ethyl 4-[(3S)-3-hydroxypiperidin-1-yl]-4-oxobutanoate
CID 107214957
ethyl 4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
CID 43422393
1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid
CID 43355863
1-[3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
CID 71793037
ethyl 4-oxo-4-[(3R)-3-phenylpyrrolidin-1-yl]butanoate
CID 51895095
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3S)-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
CID 97104476
tert-butyl 4-(3-carbamoylpiperidin-1-yl)-4-oxobutanoate
CID 106706926
1-[(3S)-3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]butan-1-one
CID 99963533
1-[(3S)-3-[5-[(3S)-piperidin-3-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]propan-1-one
CID 124956744
ethyl 4-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-4-oxobutanoate
CID 81196697
3-(5-cyclohexyl-1,3,4-oxadiazol-2-yl)-1-(3-phenylmethoxypiperidin-1-yl)propan-1-one
CID 45222622

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(3S)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate (CID 51696646) is ethyl 4-[(3S)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(3S)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(3S)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)N1CCC[C@H](c2nnc(CC(C)(C)C)o2)C1.
What is the InChIKey of ethyl 4-[(3S)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
The InChIKey is LIQLLRCVBVQBQX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-5-24-16(23)9-8-15(22)21-10-6-7-13(12-21)17-20-19-14(25-17)11-18(2,3)4/h13H,5-12H2,1-4H3/t13-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate?
ethyl 4-[(3S)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate has a molecular weight of 351.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-[5-(2,2-dimethylpropyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 51696646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).