tert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate

C13H21BrN4O2 — CID 178013506

IUPACtert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate
SMILESCc1c(Br)nnn1C1CC(C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21BrN4O2/c1-8-6-10(18-9(2)11(14)15-16-18)7-17(8)12(19)20-13(3,4)5/h8,10H,6-7H2,1-5H3
InChIKeyDRQJEZCLTHTFQP-UHFFFAOYSA-N
MW345.24 g/mol
LogP2.92
Rot. Bonds1

About tert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate

tert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 178013506) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate
PubChem CID178013506
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Nametert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate
SMILESCc1c(Br)nnn1C1CC(C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21BrN4O2/c1-8-6-10(18-9(2)11(14)15-16-18)7-17(8)12(19)20-13(3,4)5/h8,10H,6-7H2,1-5H3
InChIKeyDRQJEZCLTHTFQP-UHFFFAOYSA-N
XLogP2.92
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate
CID 178013659
tert-butyl (2S,3R)-3-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 178013756
tert-butyl 4-(4-bromopyrazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 164920599
tert-butyl (2S)-4-fluoro-2-methylpyrrolidine-1-carboxylate
CID 118296593
tert-butyl (3S,8aS)-3-methyl-7-oxo-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
CID 165341156
tert-butyl (2R,5S)-4-amino-2,5-dimethylpiperidine-1-carboxylate
CID 170938178
tert-butyl (2S)-4-deuterio-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 172693001
tert-butyl (2S,4R,5R)-5-ethyl-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 156802017
tert-butyl (2R,5S)-4-chloro-2,5-dimethylpiperazine-1-carboxylate
CID 86683704
tert-butyl (4R)-4-hydroxy-2-methylpyrrolidine-1-carboxylate;carbon dioxide
CID 159053694
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (2S,4S)-2,4-dimethylpyrrolidine-1-carboxylate;tert-butyl (2S,4S)-4-hydroxy-2-methylpyrrolidine-1-carboxylate
CID 165101492

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate (CID 178013506) is tert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate is Cc1c(Br)nnn1C1CC(C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is DRQJEZCLTHTFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c1-8-6-10(18-9(2)11(14)15-16-18)7-17(8)12(19)20-13(3,4)5/h8,10H,6-7H2,1-5H3.
What are the key properties of tert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate?
tert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 345.24 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 178013506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).