tert-butyl (2S,5R)-4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-2,5-diethylpiperazine-1-carboxylate

C21H36N4O3 — CID 176819624

IUPACtert-butyl (2S,5R)-4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-2,5-diethylpiperazine-1-carboxylate
SMILESCCC(c1nc(C2CC2)no1)N1C[C@H](CC)N(C(=O)OC(C)(C)C)C[C@H]1CC
InChIInChI=1S/C21H36N4O3/c1-7-15-13-25(20(26)27-21(4,5)6)16(8-2)12-24(15)17(9-3)19-22-18(23-28-19)14-10-11-14/h14-17H,7-13H2,1-6H3/t15-,16+,17?/m1/s1
InChIKeyVNHRCJHOYDQLHY-GARXDOFDSA-N
MW392.54 g/mol
LogP4.51
Rot. Bonds6

About tert-butyl (2S,5R)-4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-2,5-diethylpiperazine-1-carboxylate

tert-butyl (2S,5R)-4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-2,5-diethylpiperazine-1-carboxylate (PubChem CID 176819624) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is tert-butyl (2S,5R)-4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-2,5-diethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-2,5-diethylpiperazine-1-carboxylate
PubChem CID176819624
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Nametert-butyl (2S,5R)-4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-2,5-diethylpiperazine-1-carboxylate
SMILESCCC(c1nc(C2CC2)no1)N1C[C@H](CC)N(C(=O)OC(C)(C)C)C[C@H]1CC
InChIInChI=1S/C21H36N4O3/c1-7-15-13-25(20(26)27-21(4,5)6)16(8-2)12-24(15)17(9-3)19-22-18(23-28-19)14-10-11-14/h14-17H,7-13H2,1-6H3/t15-,16+,17?/m1/s1
InChIKeyVNHRCJHOYDQLHY-GARXDOFDSA-N
XLogP4.51
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-2,5-diethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-2,5-diethylpiperazine-1-carboxylate (CID 176819624) is tert-butyl (2S,5R)-4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-2,5-diethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-2,5-diethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-2,5-diethylpiperazine-1-carboxylate is CCC(c1nc(C2CC2)no1)N1C[C@H](CC)N(C(=O)OC(C)(C)C)C[C@H]1CC.
What is the InChIKey of tert-butyl (2S,5R)-4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-2,5-diethylpiperazine-1-carboxylate?
The InChIKey is VNHRCJHOYDQLHY-GARXDOFDSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-7-15-13-25(20(26)27-21(4,5)6)16(8-2)12-24(15)17(9-3)19-22-18(23-28-19)14-10-11-14/h14-17H,7-13H2,1-6H3/t15-,16+,17?/m1/s1.
What are the key properties of tert-butyl (2S,5R)-4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-2,5-diethylpiperazine-1-carboxylate?
tert-butyl (2S,5R)-4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-2,5-diethylpiperazine-1-carboxylate has a molecular weight of 392.54 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-4-[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)propyl]-2,5-diethylpiperazine-1-carboxylate is sourced from PubChem (CID 176819624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).