tert-butyl 2-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate

C13H22N4O3 — CID 136554867

IUPACtert-butyl 2-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CCCN1Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C13H22N4O3/c1-12(2,3)20-10(18)13(4)6-5-7-17(13)8-9-14-11(19)16-15-9/h5-8H2,1-4H3,(H2,14,15,16,19)
InChIKeyCPQOAEJSDCQOTR-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.79
Rot. Bonds3

About tert-butyl 2-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate

tert-butyl 2-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 136554867) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl 2-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID136554867
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Nametert-butyl 2-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CCCN1Cc1n[nH]c(=O)[nH]1
InChIInChI=1S/C13H22N4O3/c1-12(2,3)20-10(18)13(4)6-5-7-17(13)8-9-14-11(19)16-15-9/h5-8H2,1-4H3,(H2,14,15,16,19)
InChIKeyCPQOAEJSDCQOTR-UHFFFAOYSA-N
XLogP0.79
TPSA91.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 2-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate (CID 136554867) is tert-butyl 2-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1(C)CCCN1Cc1n[nH]c(=O)[nH]1.
What is the InChIKey of tert-butyl 2-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is CPQOAEJSDCQOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-12(2,3)20-10(18)13(4)6-5-7-17(13)8-9-14-11(19)16-15-9/h5-8H2,1-4H3,(H2,14,15,16,19).
What are the key properties of tert-butyl 2-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate?
tert-butyl 2-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-1-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 136554867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).