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

C11H16N4O3 — CID 79364357

IUPAC2-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)C(C)n1cncn1
InChIInChI=1S/C11H16N4O3/c1-7-9(11(17)18)3-4-14(7)10(16)8(2)15-6-12-5-13-15/h5-9H,3-4H2,1-2H3,(H,17,18)
InChIKeyJBGKBRATXUEQLU-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.16
Rot. Bonds3

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

2-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 79364357) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID79364357
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name2-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)C(C)n1cncn1
InChIInChI=1S/C11H16N4O3/c1-7-9(11(17)18)3-4-14(7)10(16)8(2)15-6-12-5-13-15/h5-9H,3-4H2,1-2H3,(H,17,18)
InChIKeyJBGKBRATXUEQLU-UHFFFAOYSA-N
XLogP0.16
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-4-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 114085472
1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 55149512
4-hydroxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 43211142
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 43421695
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 66262154
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79029995
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 79410838
(2R,3S)-2-methylpyrrolidine-1,3-dicarboxylic acid
CID 137367540
1-(3-aminopyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 62067807
1-(2,5-dimethylpiperazin-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 64979552
4-methoxy-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 43211300
(2S)-1-[(2R,6S)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 95539303

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 79364357) is 2-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)C(C)n1cncn1.
What is the InChIKey of 2-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JBGKBRATXUEQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-7-9(11(17)18)3-4-14(7)10(16)8(2)15-6-12-5-13-15/h5-9H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
2-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(1,2,4-triazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79364357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).