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

C11H18N4O2 — CID 83080410

IUPAC2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)n1ncnc1CC1(C(=O)O)CCCN1
InChIInChI=1S/C11H18N4O2/c1-8(2)15-9(12-7-14-15)6-11(10(16)17)4-3-5-13-11/h7-8,13H,3-6H2,1-2H3,(H,16,17)
InChIKeyKZGSCRMHFUSAGH-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.61
Rot. Bonds4

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

2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 83080410) has the molecular formula C11H18N4O2 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID83080410
Molecular FormulaC11H18N4O2
Molecular Weight238.29 g/mol
Exact Mass238.14
IUPAC Name2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)n1ncnc1CC1(C(=O)O)CCCN1
InChIInChI=1S/C11H18N4O2/c1-8(2)15-9(12-7-14-15)6-11(10(16)17)4-3-5-13-11/h7-8,13H,3-6H2,1-2H3,(H,16,17)
InChIKeyKZGSCRMHFUSAGH-UHFFFAOYSA-N
XLogP0.61
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-ethylpyrrolidin-2-yl)methyl]-1-propan-2-yl-1,2,4-triazole
CID 66466460
2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolane-2-carboxylic acid
CID 83173952
4-fluoro-4-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]azepane
CID 103983894
1-(2-ethylpyrrolidin-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
CID 116608326
5-[[1-(chloromethyl)cyclobutyl]methyl]-1-propan-2-yl-1,2,4-triazole
CID 66036230
5-[[1-(bromomethyl)cyclopentyl]methyl]-1-propan-2-yl-1,2,4-triazole
CID 66049123
2-(2-ethyl-1,2,4-triazol-3-yl)-1-(2-propylpyrrolidin-2-yl)ethanone
CID 106976754
2-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]pyrrolidine-2-carboxylic acid
CID 83079779
5-(2-methylpyrrolidin-2-yl)-1-propan-2-yl-1,2,4-triazole
CID 126978967
2-(pyridin-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 53398196
3-methoxy-1-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]cyclohexan-1-ol
CID 106873873
1-[1-(aminomethyl)cyclobutyl]-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 116600500

Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid (CID 83080410) is 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid is CC(C)n1ncnc1CC1(C(=O)O)CCCN1.
What is the InChIKey of 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KZGSCRMHFUSAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2/c1-8(2)15-9(12-7-14-15)6-11(10(16)17)4-3-5-13-11/h7-8,13H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid?
2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83080410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).