(2S,4R)-4-hydroxy-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxylic acid

C13H20N4O4 — CID 178001643

IUPAC(2S,4R)-4-hydroxy-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cn(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)C(C)C)nn1
InChIInChI=1S/C13H20N4O4/c1-7(2)11(17-5-8(3)14-15-17)12(19)16-6-9(18)4-10(16)13(20)21/h5,7,9-11,18H,4,6H2,1-3H3,(H,20,21)/t9-,10+,11?/m1/s1
InChIKeyZKBLONRSZAPVGD-JKIOLJMWSA-N
MW296.33 g/mol
LogP-0.17
Rot. Bonds4

About (2S,4R)-4-hydroxy-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-hydroxy-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 178001643) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID178001643
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name(2S,4R)-4-hydroxy-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cn(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)C(C)C)nn1
InChIInChI=1S/C13H20N4O4/c1-7(2)11(17-5-8(3)14-15-17)12(19)16-6-9(18)4-10(16)13(20)21/h5,7,9-11,18H,4,6H2,1-3H3,(H,20,21)/t9-,10+,11?/m1/s1
InChIKeyZKBLONRSZAPVGD-JKIOLJMWSA-N
XLogP-0.17
TPSA108.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

WO2022104345, Example S41
CID 163303085
(2S,4R)-4-[[1-(5-acetyloxypentyl)triazol-4-yl]methoxy]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 68589067
(1R,16S,19S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid
CID 68589623
(1R,16S)-14,17-dioxo-16-propan-2-yl-2,13-dioxa-5,6,7,15,18-pentazatricyclo[16.2.1.14,7]docosa-4(22),5-diene-19-carboxylic acid
CID 70301673
(2S,4R)-4-[[1-(5-acetyloxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylic acid
CID 118383678
(2S,4R)-4-[[1-(5-hydroxypentyl)triazol-4-yl]methoxy]pyrrolidine-1,2-dicarboxylic acid
CID 118383700
1-t-butyl 2-methyl (2S,4R)-4-{[1-(5-hydroxypentyl)-1H-1,2,3-triazol-4-yl]methoxy}pyrrolidine-1,2-dicarboxylate
CID 131743752
ditert-butyl (2S,4R)-4-[(1-methyltriazol-4-yl)methoxy]pyrrolidine-1,2-dicarboxylate
CID 145738633
(2S,4R)-1-((S)-2-(4-Cyclopropyl-1H-1,2,3-triazol-1-YL)-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 163300502
(2S,4R)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 163300503
(2S,4R)-1-[2-(4-cyclopropyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 163300520
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-1-hydroxy-3,3-dimethylbutyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 163300643

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-hydroxy-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxylic acid (CID 178001643) is (2S,4R)-4-hydroxy-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-hydroxy-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-hydroxy-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxylic acid is Cc1cn(C(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)C(C)C)nn1.
What is the InChIKey of (2S,4R)-4-hydroxy-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZKBLONRSZAPVGD-JKIOLJMWSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-7(2)11(17-5-8(3)14-15-17)12(19)16-6-9(18)4-10(16)13(20)21/h5,7,9-11,18H,4,6H2,1-3H3,(H,20,21)/t9-,10+,11?/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-hydroxy-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-1-[3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 178001643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).