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

C17H20N4O5 — CID 19330763

IUPACtert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C17H20N4O5/c1-17(2,3)25-16(22)20-10-4-5-13(20)15-18-14(19-26-15)11-6-8-12(9-7-11)21(23)24/h6-9,13H,4-5,10H2,1-3H3/t13-/m0/s1
InChIKeyCXSNURBXBUKRPB-ZDUSSCGKSA-N
MW360.37 g/mol
LogP3.72
Rot. Bonds3

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

tert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 19330763) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID19330763
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Nametert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C17H20N4O5/c1-17(2,3)25-16(22)20-10-4-5-13(20)15-18-14(19-26-15)11-6-8-12(9-7-11)21(23)24/h6-9,13H,4-5,10H2,1-3H3/t13-/m0/s1
InChIKeyCXSNURBXBUKRPB-ZDUSSCGKSA-N
XLogP3.72
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041835
tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041834
tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 69255350
tert-butyl 2-[3-[4-(2-pyridin-4-ylethynyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 90311416
(2-chloro-4-nitrophenyl)-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 3618651
[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 3597746
(3-nitrophenyl)-[(2R)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 7415815
tert-butyl 2-[3-(5-ethynyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 89262820
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 42765290
cyclopropyl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3364840
(E)-1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 42764578
[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 4667909

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (CID 19330763) is tert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of tert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is CXSNURBXBUKRPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-17(2,3)25-16(22)20-10-4-5-13(20)15-18-14(19-26-15)11-6-8-12(9-7-11)21(23)24/h6-9,13H,4-5,10H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 360.37 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 19330763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).