2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid

C12H19N5O4 — CID 102783164

IUPAC2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCC1CCN(C(=O)NCc2cn(CC(=O)O)nn2)C1CO
InChIInChI=1S/C12H19N5O4/c1-8-2-3-17(10(8)7-18)12(21)13-4-9-5-16(15-14-9)6-11(19)20/h5,8,10,18H,2-4,6-7H2,1H3,(H,13,21)(H,19,20)
InChIKeyQGCUYWWLEYMGFB-UHFFFAOYSA-N
MW297.32 g/mol
LogP-0.73
Rot. Bonds5

About 2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 102783164) has the molecular formula C12H19N5O4 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid
PubChem CID102783164
Molecular FormulaC12H19N5O4
Molecular Weight297.32 g/mol
Exact Mass297.14
IUPAC Name2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid
SMILESCC1CCN(C(=O)NCc2cn(CC(=O)O)nn2)C1CO
InChIInChI=1S/C12H19N5O4/c1-8-2-3-17(10(8)7-18)12(21)13-4-9-5-16(15-14-9)6-11(19)20/h5,8,10,18H,2-4,6-7H2,1H3,(H,13,21)(H,19,20)
InChIKeyQGCUYWWLEYMGFB-UHFFFAOYSA-N
XLogP-0.73
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid (CID 102783164) is 2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid is CC1CCN(C(=O)NCc2cn(CC(=O)O)nn2)C1CO.
What is the InChIKey of 2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
The InChIKey is QGCUYWWLEYMGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-8-2-3-17(10(8)7-18)12(21)13-4-9-5-16(15-14-9)6-11(19)20/h5,8,10,18H,2-4,6-7H2,1H3,(H,13,21)(H,19,20).
What are the key properties of 2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid?
2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 297.32 g/mol, XLogP of -0.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(hydroxymethyl)-3-methylpyrrolidine-1-carbonyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 102783164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).