2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]pentanoic acid;2-methylprop-2-enoic acid

C16H23NO5 — CID 70184898

IUPAC2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]pentanoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CN1CCC(C=C(CCC)C(=O)O)C1=O
InChIInChI=1S/C12H17NO3.C4H6O2/c1-3-5-10(12(15)16)8-9-6-7-13(4-2)11(9)14;1-3(2)4(5)6/h4,8-9H,2-3,5-7H2,1H3,(H,15,16);1H2,2H3,(H,5,6)
InChIKeyKVGRIQPJVOBLBU-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.44
Rot. Bonds6

About 2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]pentanoic acid;2-methylprop-2-enoic acid

2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]pentanoic acid;2-methylprop-2-enoic acid (PubChem CID 70184898) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]pentanoic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]pentanoic acid;2-methylprop-2-enoic acid
PubChem CID70184898
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]pentanoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CN1CCC(C=C(CCC)C(=O)O)C1=O
InChIInChI=1S/C12H17NO3.C4H6O2/c1-3-5-10(12(15)16)8-9-6-7-13(4-2)11(9)14;1-3(2)4(5)6/h4,8-9H,2-3,5-7H2,1H3,(H,15,16);1H2,2H3,(H,5,6)
InChIKeyKVGRIQPJVOBLBU-UHFFFAOYSA-N
XLogP2.44
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.44
H-Bond Donors ≤ 52
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-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]pentanoic acid;2-methylprop-2-enoic acid?
The IUPAC name of 2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]pentanoic acid;2-methylprop-2-enoic acid (CID 70184898) is 2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]pentanoic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for 2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]pentanoic acid;2-methylprop-2-enoic acid?
The canonical SMILES for 2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]pentanoic acid;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=CN1CCC(C=C(CCC)C(=O)O)C1=O.
What is the InChIKey of 2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]pentanoic acid;2-methylprop-2-enoic acid?
The InChIKey is KVGRIQPJVOBLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.C4H6O2/c1-3-5-10(12(15)16)8-9-6-7-13(4-2)11(9)14;1-3(2)4(5)6/h4,8-9H,2-3,5-7H2,1H3,(H,15,16);1H2,2H3,(H,5,6).
What are the key properties of 2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]pentanoic acid;2-methylprop-2-enoic acid?
2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]pentanoic acid;2-methylprop-2-enoic acid has a molecular weight of 309.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]pentanoic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 70184898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).