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

C19H24N6O3 — CID 175618185

IUPACtert-butyl (2R)-2-[[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1Cc1nc(-c2ccc(CN=[N+]=[N-])cc2)no1
InChIInChI=1S/C19H24N6O3/c1-19(2,3)27-18(26)25-10-4-5-15(25)11-16-22-17(23-28-16)14-8-6-13(7-9-14)12-21-24-20/h6-9,15H,4-5,10-12H2,1-3H3/t15-/m1/s1
InChIKeyXFQZAZKKIATCGH-OAHLLOKOSA-N
MW384.44 g/mol
LogP4.49
Rot. Bonds5

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

tert-butyl (2R)-2-[[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 175618185) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID175618185
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Nametert-butyl (2R)-2-[[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1Cc1nc(-c2ccc(CN=[N+]=[N-])cc2)no1
InChIInChI=1S/C19H24N6O3/c1-19(2,3)27-18(26)25-10-4-5-15(25)11-16-22-17(23-28-16)14-8-6-13(7-9-14)12-21-24-20/h6-9,15H,4-5,10-12H2,1-3H3/t15-/m1/s1
InChIKeyXFQZAZKKIATCGH-OAHLLOKOSA-N
XLogP4.49
TPSA117.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 110632203
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,2-oxazole-5-carboxylic acid
CID 175142002
tert-butyl 2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 69255350
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl 3-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 24611546
1-[(2S)-2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 95340972
tert-butyl 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-1-carboxylate
CID 86629001
tert-butyl (2S)-2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 19330763
1-O-tert-butyl 3-O-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl] (3S)-piperidine-1,3-dicarboxylate
CID 33083338

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxylate (CID 175618185) is tert-butyl (2R)-2-[[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1Cc1nc(-c2ccc(CN=[N+]=[N-])cc2)no1.
What is the InChIKey of tert-butyl (2R)-2-[[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is XFQZAZKKIATCGH-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-19(2,3)27-18(26)25-10-4-5-15(25)11-16-22-17(23-28-16)14-8-6-13(7-9-14)12-21-24-20/h6-9,15H,4-5,10-12H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[3-[4-(azidomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175618185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).