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

C14H24N4O2 — CID 115537697

IUPACtert-butyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
SMILESCCn1ncnc1CN1CCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N4O2/c1-5-18-12(15-10-16-18)9-17-8-6-7-11(17)13(19)20-14(2,3)4/h10-11H,5-9H2,1-4H3/t11-/m1/s1
InChIKeyXJEHTVOBEWPLRD-LLVKDONJSA-N
MW280.37 g/mol
LogP1.60
Rot. Bonds4

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

tert-butyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 115537697) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is tert-butyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID115537697
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Nametert-butyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
SMILESCCn1ncnc1CN1CCC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H24N4O2/c1-5-18-12(15-10-16-18)9-17-8-6-7-11(17)13(19)20-14(2,3)4/h10-11H,5-9H2,1-4H3/t11-/m1/s1
InChIKeyXJEHTVOBEWPLRD-LLVKDONJSA-N
XLogP1.60
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.60
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-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate (CID 115537697) is tert-butyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate is CCn1ncnc1CN1CCC[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is XJEHTVOBEWPLRD-LLVKDONJSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-5-18-12(15-10-16-18)9-17-8-6-7-11(17)13(19)20-14(2,3)4/h10-11H,5-9H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 280.37 g/mol, XLogP of 1.60, 4 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-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 115537697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).