ethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate

C24H34FN3O3 — CID 51939416

IUPACethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN([C@H](C)c2nc(C(C)(C)C)no2)CC1
InChIInChI=1S/C24H34FN3O3/c1-6-30-21(29)15-20(17-7-9-19(25)10-8-17)18-11-13-28(14-12-18)16(2)22-26-23(27-31-22)24(3,4)5/h7-10,16,18,20H,6,11-15H2,1-5H3/t16-,20+/m1/s1
InChIKeyUNTCFCUJSAMAJD-UZLBHIALSA-N
MW431.55 g/mol
LogP5.02
Rot. Bonds7

About ethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate

ethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate (PubChem CID 51939416) has the molecular formula C24H34FN3O3 and a molecular weight of 431.55 g/mol. Its IUPAC name is ethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate
PubChem CID51939416
Molecular FormulaC24H34FN3O3
Molecular Weight431.55 g/mol
Exact Mass431.26
IUPAC Nameethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN([C@H](C)c2nc(C(C)(C)C)no2)CC1
InChIInChI=1S/C24H34FN3O3/c1-6-30-21(29)15-20(17-7-9-19(25)10-8-17)18-11-13-28(14-12-18)16(2)22-26-23(27-31-22)24(3,4)5/h7-10,16,18,20H,6,11-15H2,1-5H3/t16-,20+/m1/s1
InChIKeyUNTCFCUJSAMAJD-UZLBHIALSA-N
XLogP5.02
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate?
The IUPAC name of ethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate (CID 51939416) is ethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for ethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for ethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate is CCOC(=O)C[C@@H](c1ccc(F)cc1)C1CCN([C@H](C)c2nc(C(C)(C)C)no2)CC1.
What is the InChIKey of ethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate?
The InChIKey is UNTCFCUJSAMAJD-UZLBHIALSA-N. The full InChI is InChI=1S/C24H34FN3O3/c1-6-30-21(29)15-20(17-7-9-19(25)10-8-17)18-11-13-28(14-12-18)16(2)22-26-23(27-31-22)24(3,4)5/h7-10,16,18,20H,6,11-15H2,1-5H3/t16-,20+/m1/s1.
What are the key properties of ethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate?
ethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate has a molecular weight of 431.55 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[1-[(1R)-1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 51939416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).