2-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid

C12H20N4O2 — CID 79369794

IUPAC2-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1ncnn1C(C)C
InChIInChI=1S/C12H20N4O2/c1-8(2)16-11(13-7-14-16)6-15-5-4-10(9(15)3)12(17)18/h7-10H,4-6H2,1-3H3,(H,17,18)
InChIKeyVGCHLPIUUJJKLR-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.15
Rot. Bonds4

About 2-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid

2-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 79369794) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID79369794
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name2-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1Cc1ncnn1C(C)C
InChIInChI=1S/C12H20N4O2/c1-8(2)16-11(13-7-14-16)6-15-5-4-10(9(15)3)12(17)18/h7-10H,4-6H2,1-3H3,(H,17,18)
InChIKeyVGCHLPIUUJJKLR-UHFFFAOYSA-N
XLogP1.15
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid (CID 79369794) is 2-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1Cc1ncnn1C(C)C.
What is the InChIKey of 2-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VGCHLPIUUJJKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-8(2)16-11(13-7-14-16)6-15-5-4-10(9(15)3)12(17)18/h7-10H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 2-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid?
2-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 252.32 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79369794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).