tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate

C22H25N3O3 — CID 66618481

IUPACtert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](c2nc(-c3ccc4ccccc4c3)no2)C1
InChIInChI=1S/C22H25N3O3/c1-22(2,3)27-21(26)25-12-6-9-18(14-25)20-23-19(24-28-20)17-11-10-15-7-4-5-8-16(15)13-17/h4-5,7-8,10-11,13,18H,6,9,12,14H2,1-3H3/t18-/m0/s1
InChIKeyYADRDUPUEUJFHJ-SFHVURJKSA-N
MW379.46 g/mol
LogP5.00
Rot. Bonds2

About tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate

tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate (PubChem CID 66618481) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
PubChem CID66618481
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Nametert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](c2nc(-c3ccc4ccccc4c3)no2)C1
InChIInChI=1S/C22H25N3O3/c1-22(2,3)27-21(26)25-12-6-9-18(14-25)20-23-19(24-28-20)17-11-10-15-7-4-5-8-16(15)13-17/h4-5,7-8,10-11,13,18H,6,9,12,14H2,1-3H3/t18-/m0/s1
InChIKeyYADRDUPUEUJFHJ-SFHVURJKSA-N
XLogP5.00
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618671
tert-butyl 3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 66618445
tert-butyl 3-[3-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618105
tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate
CID 154660843
tert-butyl 3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 75481436
1-[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 4646807
tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 154660982
tert-butyl 3-[3-[4-methyl-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidine-1-carboxylate
CID 154660611
tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 24803442
tert-butyl 3-(naphthalene-2-carbonyl)piperidine-1-carboxylate
CID 174881226
tert-butyl (3R)-3-[3-(6-morpholin-4-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 154661075
tert-butyl 4-[3-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]indazol-6-yl]-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 134478013

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate (CID 66618481) is tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](c2nc(-c3ccc4ccccc4c3)no2)C1.
What is the InChIKey of tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate?
The InChIKey is YADRDUPUEUJFHJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-22(2,3)27-21(26)25-12-6-9-18(14-25)20-23-19(24-28-20)17-11-10-15-7-4-5-8-16(15)13-17/h4-5,7-8,10-11,13,18H,6,9,12,14H2,1-3H3/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 66618481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).