4-[2-[(2R)-2-[(1E)-4-methylpenta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

C19H23NO3 — CID 10448293

IUPAC4-[2-[(2R)-2-[(1E)-4-methylpenta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCC(C)=C/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H23NO3/c1-14(2)4-3-5-17-10-11-18(21)20(17)13-12-15-6-8-16(9-7-15)19(22)23/h3-9,17H,10-13H2,1-2H3,(H,22,23)/b5-3+/t17-/m0/s1
InChIKeyHHOFHJTWHYKKJJ-RCFWFJCLSA-N
MW313.40 g/mol
LogP3.44
Rot. Bonds6

About 4-[2-[(2R)-2-[(1E)-4-methylpenta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid

4-[2-[(2R)-2-[(1E)-4-methylpenta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (PubChem CID 10448293) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[2-[(2R)-2-[(1E)-4-methylpenta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-2-[(1E)-4-methylpenta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
PubChem CID10448293
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-[2-[(2R)-2-[(1E)-4-methylpenta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
SMILESCC(C)=C/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H23NO3/c1-14(2)4-3-5-17-10-11-18(21)20(17)13-12-15-6-8-16(9-7-15)19(22)23/h3-9,17H,10-13H2,1-2H3,(H,22,23)/b5-3+/t17-/m0/s1
InChIKeyHHOFHJTWHYKKJJ-RCFWFJCLSA-N
XLogP3.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-2-[(1E)-4-methylpenta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(2R)-2-[(1E)-4-methylpenta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid (CID 10448293) is 4-[2-[(2R)-2-[(1E)-4-methylpenta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(2R)-2-[(1E)-4-methylpenta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(2R)-2-[(1E)-4-methylpenta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is CC(C)=C/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[(2R)-2-[(1E)-4-methylpenta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
The InChIKey is HHOFHJTWHYKKJJ-RCFWFJCLSA-N. The full InChI is InChI=1S/C19H23NO3/c1-14(2)4-3-5-17-10-11-18(21)20(17)13-12-15-6-8-16(9-7-15)19(22)23/h3-9,17H,10-13H2,1-2H3,(H,22,23)/b5-3+/t17-/m0/s1.
What are the key properties of 4-[2-[(2R)-2-[(1E)-4-methylpenta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid?
4-[2-[(2R)-2-[(1E)-4-methylpenta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-2-[(1E)-4-methylpenta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid is sourced from PubChem (CID 10448293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).