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

C16H19BrN4O3 — CID 130468627

IUPACtert-butyl (2S)-2-[5-(4-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1noc(-c2cc(Br)ccn2)n1
InChIInChI=1S/C16H19BrN4O3/c1-16(2,3)23-15(22)21-8-4-5-12(21)13-19-14(24-20-13)11-9-10(17)6-7-18-11/h6-7,9,12H,4-5,8H2,1-3H3/t12-/m0/s1
InChIKeyHFDIIAMEEXBJKB-LBPRGKRZSA-N
MW395.26 g/mol
LogP3.97
Rot. Bonds2

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

tert-butyl (2S)-2-[5-(4-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 130468627) has the molecular formula C16H19BrN4O3 and a molecular weight of 395.26 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(4-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(4-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
PubChem CID130468627
Molecular FormulaC16H19BrN4O3
Molecular Weight395.26 g/mol
Exact Mass394.06
IUPAC Nametert-butyl (2S)-2-[5-(4-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1noc(-c2cc(Br)ccn2)n1
InChIInChI=1S/C16H19BrN4O3/c1-16(2,3)23-15(22)21-8-4-5-12(21)13-19-14(24-20-13)11-9-10(17)6-7-18-11/h6-7,9,12H,4-5,8H2,1-3H3/t12-/m0/s1
InChIKeyHFDIIAMEEXBJKB-LBPRGKRZSA-N
XLogP3.97
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[5-(4-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S)-2-[5-(3-methoxy-2-methylphenyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
CID 118355353
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl 2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 130454520
tert-butyl 2-[5-(3-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]azetidine-1-carboxylate
CID 118677205
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl (2S)-2-(2-fluoro-4-pyridinyl)pyrrolidine-1-carboxylate
CID 138979839
tert-butyl 2-[3-(1,3-thiazol-4-yl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 68813555
tert-butyl 2-(4-bromo-2-pyridinyl)-3-hydroxyazetidine-1-carboxylate
CID 150909685
tert-butyl (2R)-2-[5-[(4-phenyltriazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate
CID 97350542
tert-butyl (2R)-2-[3-(3-methylpyrazin-2-yl)-1,2-oxazol-5-yl]pyrrolidine-1-carboxylate
CID 154457614
tert-butyl 2-(7-bromo-3,4-dihydrochromeno[3,4-d]imidazol-2-yl)pyrrolidine-1-carboxylate
CID 76619650

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(4-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(4-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate (CID 130468627) is tert-butyl (2S)-2-[5-(4-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(4-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(4-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1noc(-c2cc(Br)ccn2)n1.
What is the InChIKey of tert-butyl (2S)-2-[5-(4-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is HFDIIAMEEXBJKB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19BrN4O3/c1-16(2,3)23-15(22)21-8-4-5-12(21)13-19-14(24-20-13)11-9-10(17)6-7-18-11/h6-7,9,12H,4-5,8H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(4-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(4-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 395.26 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(4-bromo-2-pyridinyl)-1,2,4-oxadiazol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130468627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).