tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

C26H39N3O3 — CID 154660982

IUPACtert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCCCCCCCCCc1ccc(-c2noc([C@@H]3CCN(C(=O)OC(C)(C)C)C3)n2)cc1
InChIInChI=1S/C26H39N3O3/c1-5-6-7-8-9-10-11-12-20-13-15-21(16-14-20)23-27-24(32-28-23)22-17-18-29(19-22)25(30)31-26(2,3)4/h13-16,22H,5-12,17-19H2,1-4H3/t22-/m1/s1
InChIKeyZLIQZXSXWVPQQG-JOCHJYFZSA-N
MW441.62 g/mol
LogP6.75
Rot. Bonds10

About tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 154660982) has the molecular formula C26H39N3O3 and a molecular weight of 441.62 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID154660982
Molecular FormulaC26H39N3O3
Molecular Weight441.62 g/mol
Exact Mass441.30
IUPAC Nametert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCCCCCCCCCc1ccc(-c2noc([C@@H]3CCN(C(=O)OC(C)(C)C)C3)n2)cc1
InChIInChI=1S/C26H39N3O3/c1-5-6-7-8-9-10-11-12-20-13-15-21(16-14-20)23-27-24(32-28-23)22-17-18-29(19-22)25(30)31-26(2,3)4/h13-16,22H,5-12,17-19H2,1-4H3/t22-/m1/s1
InChIKeyZLIQZXSXWVPQQG-JOCHJYFZSA-N
XLogP6.75
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azepane-1-carboxylate
CID 154660843
tert-butyl 4-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 24803442
tert-butyl N-[1-[2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethenyl]carbamate
CID 118264665
tert-butyl (3R)-3-[3-(6-morpholin-4-yl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 154661075
tert-butyl (3S)-3-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate
CID 66618481
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
CID 136655962
tert-butyl N-[[(2S)-2-[3-(4-hexylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 140681248
1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]nonan-1-one
CID 3941712
tert-butyl-[C-[(2S)-2-[3-(4-decylphenyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid
CID 118255418
tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618671
[(2S)-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-pentylphenyl)methanone
CID 7288453
3-(4-decylphenyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 155012950

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (CID 154660982) is tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is CCCCCCCCCc1ccc(-c2noc([C@@H]3CCN(C(=O)OC(C)(C)C)C3)n2)cc1.
What is the InChIKey of tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is ZLIQZXSXWVPQQG-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H39N3O3/c1-5-6-7-8-9-10-11-12-20-13-15-21(16-14-20)23-27-24(32-28-23)22-17-18-29(19-22)25(30)31-26(2,3)4/h13-16,22H,5-12,17-19H2,1-4H3/t22-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 441.62 g/mol, XLogP of 6.75, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154660982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).