methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate

C11H16N4O3 — CID 43423844

IUPACmethyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C(C)n1cncn1
InChIInChI=1S/C11H16N4O3/c1-8(15-7-12-6-13-15)10(16)14-5-3-4-9(14)11(17)18-2/h6-9H,3-5H2,1-2H3
InChIKeyIYXOLYWHARURFG-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.00
Rot. Bonds3

About methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate

methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate (PubChem CID 43423844) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate
PubChem CID43423844
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Namemethyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1C(=O)C(C)n1cncn1
InChIInChI=1S/C11H16N4O3/c1-8(15-7-12-6-13-15)10(16)14-5-3-4-9(14)11(17)18-2/h6-9H,3-5H2,1-2H3
InChIKeyIYXOLYWHARURFG-UHFFFAOYSA-N
XLogP0.00
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate (CID 43423844) is methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1C(=O)C(C)n1cncn1.
What is the InChIKey of methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is IYXOLYWHARURFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-8(15-7-12-6-13-15)10(16)14-5-3-4-9(14)11(17)18-2/h6-9H,3-5H2,1-2H3.
What are the key properties of methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate?
methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 43423844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).