tert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate

C13H22N4O2 — CID 80710084

IUPACtert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
SMILESCn1ncnc1CN1CCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)10-6-5-7-17(10)8-11-14-9-15-16(11)4/h9-10H,5-8H2,1-4H3/t10-/m1/s1
InChIKeyJSRTUIWWZFMUNP-SNVBAGLBSA-N
MW266.34 g/mol
LogP1.12
Rot. Bonds3

About tert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate

tert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 80710084) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID80710084
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Nametert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
SMILESCn1ncnc1CN1CCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)10-6-5-7-17(10)8-11-14-9-15-16(11)4/h9-10H,5-8H2,1-4H3/t10-/m1/s1
InChIKeyJSRTUIWWZFMUNP-SNVBAGLBSA-N
XLogP1.12
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate (CID 80710084) is tert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate is Cn1ncnc1CN1CCC[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is JSRTUIWWZFMUNP-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-13(2,3)19-12(18)10-6-5-7-17(10)8-11-14-9-15-16(11)4/h9-10H,5-8H2,1-4H3/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 80710084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).