3-[(3S,4S)-4-benzyl-4-methyl-2,5-dioxopyrrolidin-3-yl]propanoic acid

C15H17NO4 — CID 134972026

IUPAC3-[(3S,4S)-4-benzyl-4-methyl-2,5-dioxopyrrolidin-3-yl]propanoic acid
SMILESC[C@@]1(Cc2ccccc2)C(=O)NC(=O)[C@H]1CCC(=O)O
InChIInChI=1S/C15H17NO4/c1-15(9-10-5-3-2-4-6-10)11(7-8-12(17)18)13(19)16-14(15)20/h2-6,11H,7-9H2,1H3,(H,17,18)(H,16,19,20)/t11-,15+/m1/s1
InChIKeyQWEKCZCWAZPJCL-ABAIWWIYSA-N
MW275.30 g/mol
LogP1.37
Rot. Bonds5

About 3-[(3S,4S)-4-benzyl-4-methyl-2,5-dioxopyrrolidin-3-yl]propanoic acid

3-[(3S,4S)-4-benzyl-4-methyl-2,5-dioxopyrrolidin-3-yl]propanoic acid (PubChem CID 134972026) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[(3S,4S)-4-benzyl-4-methyl-2,5-dioxopyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S,4S)-4-benzyl-4-methyl-2,5-dioxopyrrolidin-3-yl]propanoic acid
PubChem CID134972026
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-[(3S,4S)-4-benzyl-4-methyl-2,5-dioxopyrrolidin-3-yl]propanoic acid
SMILESC[C@@]1(Cc2ccccc2)C(=O)NC(=O)[C@H]1CCC(=O)O
InChIInChI=1S/C15H17NO4/c1-15(9-10-5-3-2-4-6-10)11(7-8-12(17)18)13(19)16-14(15)20/h2-6,11H,7-9H2,1H3,(H,17,18)(H,16,19,20)/t11-,15+/m1/s1
InChIKeyQWEKCZCWAZPJCL-ABAIWWIYSA-N
XLogP1.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4S)-4-benzyl-4-methyl-2,5-dioxopyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S,4S)-4-benzyl-4-methyl-2,5-dioxopyrrolidin-3-yl]propanoic acid (CID 134972026) is 3-[(3S,4S)-4-benzyl-4-methyl-2,5-dioxopyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S,4S)-4-benzyl-4-methyl-2,5-dioxopyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S,4S)-4-benzyl-4-methyl-2,5-dioxopyrrolidin-3-yl]propanoic acid is C[C@@]1(Cc2ccccc2)C(=O)NC(=O)[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(3S,4S)-4-benzyl-4-methyl-2,5-dioxopyrrolidin-3-yl]propanoic acid?
The InChIKey is QWEKCZCWAZPJCL-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15(9-10-5-3-2-4-6-10)11(7-8-12(17)18)13(19)16-14(15)20/h2-6,11H,7-9H2,1H3,(H,17,18)(H,16,19,20)/t11-,15+/m1/s1.
What are the key properties of 3-[(3S,4S)-4-benzyl-4-methyl-2,5-dioxopyrrolidin-3-yl]propanoic acid?
3-[(3S,4S)-4-benzyl-4-methyl-2,5-dioxopyrrolidin-3-yl]propanoic acid has a molecular weight of 275.30 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4S)-4-benzyl-4-methyl-2,5-dioxopyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 134972026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).