tert-butyl (3S)-3-(4-ethylphenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate

C22H32N4O4 — CID 100738132

IUPACtert-butyl (3S)-3-(4-ethylphenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCCc1ccc([C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2nc(COC)no2)cc1
InChIInChI=1S/C22H32N4O4/c1-6-16-7-9-17(10-8-16)18-13-26(21(27)29-22(2,3)4)12-11-25(18)14-20-23-19(15-28-5)24-30-20/h7-10,18H,6,11-15H2,1-5H3/t18-/m1/s1
InChIKeyPQZRDJQBWMJOOI-GOSISDBHSA-N
MW416.52 g/mol
LogP3.57
Rot. Bonds6

About tert-butyl (3S)-3-(4-ethylphenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate

tert-butyl (3S)-3-(4-ethylphenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate (PubChem CID 100738132) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl (3S)-3-(4-ethylphenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(4-ethylphenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate
PubChem CID100738132
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Nametert-butyl (3S)-3-(4-ethylphenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate
SMILESCCc1ccc([C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2nc(COC)no2)cc1
InChIInChI=1S/C22H32N4O4/c1-6-16-7-9-17(10-8-16)18-13-26(21(27)29-22(2,3)4)12-11-25(18)14-20-23-19(15-28-5)24-30-20/h7-10,18H,6,11-15H2,1-5H3/t18-/m1/s1
InChIKeyPQZRDJQBWMJOOI-GOSISDBHSA-N
XLogP3.57
TPSA80.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-(4-ethylphenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(4-ethylphenyl)-4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 119037964
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CID 100765596
tert-butyl (3R)-3-(4-ethylphenyl)-4-(4-methylsulfonylbutanoyl)piperazine-1-carboxylate
CID 100733823
tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 170919014
5-[1-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]-N,1-dimethylpyrrole-2-carboxamide
CID 129007661
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CID 42929567
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl (3R)-4-(imidazo[1,2-a]pyridin-3-ylmethyl)-3-phenylpiperazine-1-carboxylate
CID 93078429
4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 75088591
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(4-ethylphenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(4-ethylphenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate (CID 100738132) is tert-butyl (3S)-3-(4-ethylphenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(4-ethylphenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(4-ethylphenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate is CCc1ccc([C@H]2CN(C(=O)OC(C)(C)C)CCN2Cc2nc(COC)no2)cc1.
What is the InChIKey of tert-butyl (3S)-3-(4-ethylphenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate?
The InChIKey is PQZRDJQBWMJOOI-GOSISDBHSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-6-16-7-9-17(10-8-16)18-13-26(21(27)29-22(2,3)4)12-11-25(18)14-20-23-19(15-28-5)24-30-20/h7-10,18H,6,11-15H2,1-5H3/t18-/m1/s1.
What are the key properties of tert-butyl (3S)-3-(4-ethylphenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-(4-ethylphenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(4-ethylphenyl)-4-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 100738132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).