tert-butyl (2S,3R)-3-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate

C13H21BrN4O2 — CID 178013756

IUPACtert-butyl (2S,3R)-3-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate
SMILESCc1c(Br)nnn1[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C13H21BrN4O2/c1-8-10(18-9(2)11(14)15-16-18)6-7-17(8)12(19)20-13(3,4)5/h8,10H,6-7H2,1-5H3/t8-,10+/m0/s1
InChIKeyWSNUDHGQTIQOFK-WCBMZHEXSA-N
MW345.24 g/mol
LogP2.92
Rot. Bonds1

About tert-butyl (2S,3R)-3-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S,3R)-3-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 178013756) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate
PubChem CID178013756
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Nametert-butyl (2S,3R)-3-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate
SMILESCc1c(Br)nnn1[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C
InChIInChI=1S/C13H21BrN4O2/c1-8-10(18-9(2)11(14)15-16-18)6-7-17(8)12(19)20-13(3,4)5/h8,10H,6-7H2,1-5H3/t8-,10+/m0/s1
InChIKeyWSNUDHGQTIQOFK-WCBMZHEXSA-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 4-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate
CID 178013506
tert-butyl (2S,3R,4R)-3-amino-2,4-dimethylpiperidine-1-carboxylate
CID 100654289
tert-butyl (2S)-3-methoxy-2-methylpyrrolidine-1-carboxylate
CID 166870611
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
ditert-butyl (3aR,7aR)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazole-1,3-dicarboxylate
CID 15357285
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (2R)-2-[(2S)-oxiran-2-yl]azetidine-1-carboxylate
CID 58697632
tert-butyl (2R,3S)-3-hydroxy-2-methylpiperidine-1-carboxylate
CID 11148613
tert-butyl 9-methyl-1,4-diazabicyclo[3.3.1]nonane-4-carboxylate
CID 144976888
tert-butyl 3-(cyclopropylamino)-2-methylpyrrolidine-1-carboxylate
CID 83851054
tert-butyl 8-methyl-1,2,3,4,4a,6,7,8,9,9a-decahydropyrido[3,2-b]azepine-5-carboxylate
CID 82667287

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate (CID 178013756) is tert-butyl (2S,3R)-3-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate is Cc1c(Br)nnn1[C@@H]1CCN(C(=O)OC(C)(C)C)[C@H]1C.
What is the InChIKey of tert-butyl (2S,3R)-3-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is WSNUDHGQTIQOFK-WCBMZHEXSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c1-8-10(18-9(2)11(14)15-16-18)6-7-17(8)12(19)20-13(3,4)5/h8,10H,6-7H2,1-5H3/t8-,10+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R)-3-(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 (2S,3R)-3-(4-bromo-5-methyltriazol-1-yl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 178013756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).