(2R)-2-methyl-1-[4-(1-methylpyrazol-4-yl)-4-oxobut-2-enoyl]pyrrolidin-1-ium-1-carboxylic acid

C14H18N3O4+ — CID 57039395

IUPAC(2R)-2-methyl-1-[4-(1-methylpyrazol-4-yl)-4-oxobut-2-enoyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C=CC(=O)c1cnn(C)c1
InChIInChI=1S/C14H17N3O4/c1-10-4-3-7-17(10,14(20)21)13(19)6-5-12(18)11-8-15-16(2)9-11/h5-6,8-10H,3-4,7H2,1-2H3/p+1/t10-,17?/m1/s1
InChIKeyCYBBBSGABYTZEY-YQDUUYOCSA-O
MW292.31 g/mol
LogP1.36
Rot. Bonds3

About (2R)-2-methyl-1-[4-(1-methylpyrazol-4-yl)-4-oxobut-2-enoyl]pyrrolidin-1-ium-1-carboxylic acid

(2R)-2-methyl-1-[4-(1-methylpyrazol-4-yl)-4-oxobut-2-enoyl]pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57039395) has the molecular formula C14H18N3O4+ and a molecular weight of 292.31 g/mol. Its IUPAC name is (2R)-2-methyl-1-[4-(1-methylpyrazol-4-yl)-4-oxobut-2-enoyl]pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-1-[4-(1-methylpyrazol-4-yl)-4-oxobut-2-enoyl]pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57039395
Molecular FormulaC14H18N3O4+
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Name(2R)-2-methyl-1-[4-(1-methylpyrazol-4-yl)-4-oxobut-2-enoyl]pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C=CC(=O)c1cnn(C)c1
InChIInChI=1S/C14H17N3O4/c1-10-4-3-7-17(10,14(20)21)13(19)6-5-12(18)11-8-15-16(2)9-11/h5-6,8-10H,3-4,7H2,1-2H3/p+1/t10-,17?/m1/s1
InChIKeyCYBBBSGABYTZEY-YQDUUYOCSA-O
XLogP1.36
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[4-(1-methylpyrazol-4-yl)-4-oxobut-2-enoyl]pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-1-[4-(1-methylpyrazol-4-yl)-4-oxobut-2-enoyl]pyrrolidin-1-ium-1-carboxylic acid (CID 57039395) is (2R)-2-methyl-1-[4-(1-methylpyrazol-4-yl)-4-oxobut-2-enoyl]pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-1-[4-(1-methylpyrazol-4-yl)-4-oxobut-2-enoyl]pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-1-[4-(1-methylpyrazol-4-yl)-4-oxobut-2-enoyl]pyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)C=CC(=O)c1cnn(C)c1.
What is the InChIKey of (2R)-2-methyl-1-[4-(1-methylpyrazol-4-yl)-4-oxobut-2-enoyl]pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is CYBBBSGABYTZEY-YQDUUYOCSA-O. The full InChI is InChI=1S/C14H17N3O4/c1-10-4-3-7-17(10,14(20)21)13(19)6-5-12(18)11-8-15-16(2)9-11/h5-6,8-10H,3-4,7H2,1-2H3/p+1/t10-,17?/m1/s1.
What are the key properties of (2R)-2-methyl-1-[4-(1-methylpyrazol-4-yl)-4-oxobut-2-enoyl]pyrrolidin-1-ium-1-carboxylic acid?
(2R)-2-methyl-1-[4-(1-methylpyrazol-4-yl)-4-oxobut-2-enoyl]pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 292.31 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[4-(1-methylpyrazol-4-yl)-4-oxobut-2-enoyl]pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57039395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).