2-[4-[(2E)-2-(1,4,4-trimethylpyrrolidin-2-ylidene)acetyl]phenyl]acetic acid

C17H21NO3 — CID 10613283

IUPAC2-[4-[(2E)-2-(1,4,4-trimethylpyrrolidin-2-ylidene)acetyl]phenyl]acetic acid
SMILESCN1CC(C)(C)C/C1=C\C(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C17H21NO3/c1-17(2)10-14(18(3)11-17)9-15(19)13-6-4-12(5-7-13)8-16(20)21/h4-7,9H,8,10-11H2,1-3H3,(H,20,21)/b14-9+
InChIKeyPMAKBAWIKRJGJX-NTEUORMPSA-N
MW287.36 g/mol
LogP2.74
Rot. Bonds4

About 2-[4-[(2E)-2-(1,4,4-trimethylpyrrolidin-2-ylidene)acetyl]phenyl]acetic acid

2-[4-[(2E)-2-(1,4,4-trimethylpyrrolidin-2-ylidene)acetyl]phenyl]acetic acid (PubChem CID 10613283) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[4-[(2E)-2-(1,4,4-trimethylpyrrolidin-2-ylidene)acetyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2E)-2-(1,4,4-trimethylpyrrolidin-2-ylidene)acetyl]phenyl]acetic acid
PubChem CID10613283
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[4-[(2E)-2-(1,4,4-trimethylpyrrolidin-2-ylidene)acetyl]phenyl]acetic acid
SMILESCN1CC(C)(C)C/C1=C\C(=O)c1ccc(CC(=O)O)cc1
InChIInChI=1S/C17H21NO3/c1-17(2)10-14(18(3)11-17)9-15(19)13-6-4-12(5-7-13)8-16(20)21/h4-7,9H,8,10-11H2,1-3H3,(H,20,21)/b14-9+
InChIKeyPMAKBAWIKRJGJX-NTEUORMPSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2E)-2-(1,4,4-trimethylpyrrolidin-2-ylidene)acetyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2E)-2-(1,4,4-trimethylpyrrolidin-2-ylidene)acetyl]phenyl]acetic acid (CID 10613283) is 2-[4-[(2E)-2-(1,4,4-trimethylpyrrolidin-2-ylidene)acetyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2E)-2-(1,4,4-trimethylpyrrolidin-2-ylidene)acetyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2E)-2-(1,4,4-trimethylpyrrolidin-2-ylidene)acetyl]phenyl]acetic acid is CN1CC(C)(C)C/C1=C\C(=O)c1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(2E)-2-(1,4,4-trimethylpyrrolidin-2-ylidene)acetyl]phenyl]acetic acid?
The InChIKey is PMAKBAWIKRJGJX-NTEUORMPSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2)10-14(18(3)11-17)9-15(19)13-6-4-12(5-7-13)8-16(20)21/h4-7,9H,8,10-11H2,1-3H3,(H,20,21)/b14-9+.
What are the key properties of 2-[4-[(2E)-2-(1,4,4-trimethylpyrrolidin-2-ylidene)acetyl]phenyl]acetic acid?
2-[4-[(2E)-2-(1,4,4-trimethylpyrrolidin-2-ylidene)acetyl]phenyl]acetic acid has a molecular weight of 287.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2E)-2-(1,4,4-trimethylpyrrolidin-2-ylidene)acetyl]phenyl]acetic acid is sourced from PubChem (CID 10613283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).