2-[(2E)-4,4-dimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidin-1-yl]acetic acid

C17H21NO3 — CID 10493524

IUPAC2-[(2E)-4,4-dimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidin-1-yl]acetic acid
SMILESCc1ccc(C(=O)/C=C2\CC(C)(C)CN2CC(=O)O)cc1
InChIInChI=1S/C17H21NO3/c1-12-4-6-13(7-5-12)15(19)8-14-9-17(2,3)11-18(14)10-16(20)21/h4-8H,9-11H2,1-3H3,(H,20,21)/b14-8+
InChIKeyLPGQJCYTQRASJK-RIYZIHGNSA-N
MW287.36 g/mol
LogP2.88
Rot. Bonds4

About 2-[(2E)-4,4-dimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidin-1-yl]acetic acid

2-[(2E)-4,4-dimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidin-1-yl]acetic acid (PubChem CID 10493524) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[(2E)-4,4-dimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2E)-4,4-dimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidin-1-yl]acetic acid
PubChem CID10493524
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[(2E)-4,4-dimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidin-1-yl]acetic acid
SMILESCc1ccc(C(=O)/C=C2\CC(C)(C)CN2CC(=O)O)cc1
InChIInChI=1S/C17H21NO3/c1-12-4-6-13(7-5-12)15(19)8-14-9-17(2,3)11-18(14)10-16(20)21/h4-8H,9-11H2,1-3H3,(H,20,21)/b14-8+
InChIKeyLPGQJCYTQRASJK-RIYZIHGNSA-N
XLogP2.88
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 ≤ 52.88
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-[(2E)-4,4-dimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(2E)-4,4-dimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidin-1-yl]acetic acid (CID 10493524) is 2-[(2E)-4,4-dimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2E)-4,4-dimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(2E)-4,4-dimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidin-1-yl]acetic acid is Cc1ccc(C(=O)/C=C2\CC(C)(C)CN2CC(=O)O)cc1.
What is the InChIKey of 2-[(2E)-4,4-dimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidin-1-yl]acetic acid?
The InChIKey is LPGQJCYTQRASJK-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-4-6-13(7-5-12)15(19)8-14-9-17(2,3)11-18(14)10-16(20)21/h4-8H,9-11H2,1-3H3,(H,20,21)/b14-8+.
What are the key properties of 2-[(2E)-4,4-dimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidin-1-yl]acetic acid?
2-[(2E)-4,4-dimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidin-1-yl]acetic acid has a molecular weight of 287.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-4,4-dimethyl-2-[2-(4-methylphenyl)-2-oxoethylidene]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 10493524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).