2-[4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid

C11H17N5O4 — CID 115458139

IUPAC2-[4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCOC1CNC(C(=O)NCc2cn(CC(=O)O)nn2)C1
InChIInChI=1S/C11H17N5O4/c1-20-8-2-9(12-4-8)11(19)13-3-7-5-16(15-14-7)6-10(17)18/h5,8-9,12H,2-4,6H2,1H3,(H,13,19)(H,17,18)
InChIKeyGLJSURBIRPZOIY-UHFFFAOYSA-N
MW283.29 g/mol
LogP-1.64
Rot. Bonds6

About 2-[4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid

2-[4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid (PubChem CID 115458139) has the molecular formula C11H17N5O4 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-[4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
PubChem CID115458139
Molecular FormulaC11H17N5O4
Molecular Weight283.29 g/mol
Exact Mass283.13
IUPAC Name2-[4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid
SMILESCOC1CNC(C(=O)NCc2cn(CC(=O)O)nn2)C1
InChIInChI=1S/C11H17N5O4/c1-20-8-2-9(12-4-8)11(19)13-3-7-5-16(15-14-7)6-10(17)18/h5,8-9,12H,2-4,6H2,1H3,(H,13,19)(H,17,18)
InChIKeyGLJSURBIRPZOIY-UHFFFAOYSA-N
XLogP-1.64
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 5-1.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid (CID 115458139) is 2-[4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid is COC1CNC(C(=O)NCc2cn(CC(=O)O)nn2)C1.
What is the InChIKey of 2-[4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is GLJSURBIRPZOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4/c1-20-8-2-9(12-4-8)11(19)13-3-7-5-16(15-14-7)6-10(17)18/h5,8-9,12H,2-4,6H2,1H3,(H,13,19)(H,17,18).
What are the key properties of 2-[4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 283.29 g/mol, XLogP of -1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 115458139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).