2-[(2S,3E,4E)-3,4-di(ethylidene)-5-oxopyrrolidin-2-yl]acetic acid

C10H13NO3 — CID 166723582

IUPAC2-[(2S,3E,4E)-3,4-di(ethylidene)-5-oxopyrrolidin-2-yl]acetic acid
SMILESC/C=C1/C(=O)N[C@@H](CC(=O)O)/C1=C/C
InChIInChI=1S/C10H13NO3/c1-3-6-7(4-2)10(14)11-8(6)5-9(12)13/h3-4,8H,5H2,1-2H3,(H,11,14)(H,12,13)/b6-3+,7-4+/t8-/m0/s1
InChIKeyZENNZPGSWACKKO-IWVWMZTASA-N
MW195.22 g/mol
LogP0.85
Rot. Bonds2

About 2-[(2S,3E,4E)-3,4-di(ethylidene)-5-oxopyrrolidin-2-yl]acetic acid

2-[(2S,3E,4E)-3,4-di(ethylidene)-5-oxopyrrolidin-2-yl]acetic acid (PubChem CID 166723582) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-[(2S,3E,4E)-3,4-di(ethylidene)-5-oxopyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,3E,4E)-3,4-di(ethylidene)-5-oxopyrrolidin-2-yl]acetic acid
PubChem CID166723582
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-[(2S,3E,4E)-3,4-di(ethylidene)-5-oxopyrrolidin-2-yl]acetic acid
SMILESC/C=C1/C(=O)N[C@@H](CC(=O)O)/C1=C/C
InChIInChI=1S/C10H13NO3/c1-3-6-7(4-2)10(14)11-8(6)5-9(12)13/h3-4,8H,5H2,1-2H3,(H,11,14)(H,12,13)/b6-3+,7-4+/t8-/m0/s1
InChIKeyZENNZPGSWACKKO-IWVWMZTASA-N
XLogP0.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(2S,3E,4E)-3,4-di(ethylidene)-5-oxopyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[(2S,3E,4E)-3,4-di(ethylidene)-5-oxopyrrolidin-2-yl]acetic acid (CID 166723582) is 2-[(2S,3E,4E)-3,4-di(ethylidene)-5-oxopyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,3E,4E)-3,4-di(ethylidene)-5-oxopyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,3E,4E)-3,4-di(ethylidene)-5-oxopyrrolidin-2-yl]acetic acid is C/C=C1/C(=O)N[C@@H](CC(=O)O)/C1=C/C.
What is the InChIKey of 2-[(2S,3E,4E)-3,4-di(ethylidene)-5-oxopyrrolidin-2-yl]acetic acid?
The InChIKey is ZENNZPGSWACKKO-IWVWMZTASA-N. The full InChI is InChI=1S/C10H13NO3/c1-3-6-7(4-2)10(14)11-8(6)5-9(12)13/h3-4,8H,5H2,1-2H3,(H,11,14)(H,12,13)/b6-3+,7-4+/t8-/m0/s1.
What are the key properties of 2-[(2S,3E,4E)-3,4-di(ethylidene)-5-oxopyrrolidin-2-yl]acetic acid?
2-[(2S,3E,4E)-3,4-di(ethylidene)-5-oxopyrrolidin-2-yl]acetic acid has a molecular weight of 195.22 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3E,4E)-3,4-di(ethylidene)-5-oxopyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 166723582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).