methyl 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoate

C11H18N4O2 — CID 90135482

IUPACmethyl 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoate
SMILESCOC(=O)CCc1nc(N2CCCC2)nn1C
InChIInChI=1S/C11H18N4O2/c1-14-9(5-6-10(16)17-2)12-11(13-14)15-7-3-4-8-15/h3-8H2,1-2H3
InChIKeyLXMXXTQMDVUTFV-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.52
Rot. Bonds4

About methyl 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoate

methyl 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoate (PubChem CID 90135482) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is methyl 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoate
PubChem CID90135482
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Namemethyl 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoate
SMILESCOC(=O)CCc1nc(N2CCCC2)nn1C
InChIInChI=1S/C11H18N4O2/c1-14-9(5-6-10(16)17-2)12-11(13-14)15-7-3-4-8-15/h3-8H2,1-2H3
InChIKeyLXMXXTQMDVUTFV-UHFFFAOYSA-N
XLogP0.52
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoate?
The IUPAC name of methyl 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoate (CID 90135482) is methyl 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoate?
The canonical SMILES for methyl 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoate is COC(=O)CCc1nc(N2CCCC2)nn1C.
What is the InChIKey of methyl 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoate?
The InChIKey is LXMXXTQMDVUTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-14-9(5-6-10(16)17-2)12-11(13-14)15-7-3-4-8-15/h3-8H2,1-2H3.
What are the key properties of methyl 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoate?
methyl 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoate has a molecular weight of 238.29 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)propanoate is sourced from PubChem (CID 90135482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).