3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid;2-methylprop-2-enoic acid

C13H17NO5 — CID 67127713

IUPAC3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC1CCN(C=CC(=O)O)C1=O
InChIInChI=1S/C9H11NO3.C4H6O2/c1-2-7-3-5-10(9(7)13)6-4-8(11)12;1-3(2)4(5)6/h2,4,6-7H,1,3,5H2,(H,11,12);1H2,2H3,(H,5,6)
InChIKeyVFTQNFWBCJWOOY-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.27
Rot. Bonds4

About 3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid;2-methylprop-2-enoic acid

3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid;2-methylprop-2-enoic acid (PubChem CID 67127713) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid;2-methylprop-2-enoic acid
PubChem CID67127713
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC1CCN(C=CC(=O)O)C1=O
InChIInChI=1S/C9H11NO3.C4H6O2/c1-2-7-3-5-10(9(7)13)6-4-8(11)12;1-3(2)4(5)6/h2,4,6-7H,1,3,5H2,(H,11,12);1H2,2H3,(H,5,6)
InChIKeyVFTQNFWBCJWOOY-UHFFFAOYSA-N
XLogP1.27
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid;2-methylprop-2-enoic acid?
The IUPAC name of 3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid;2-methylprop-2-enoic acid (CID 67127713) is 3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid;2-methylprop-2-enoic acid?
The canonical SMILES for 3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=CC1CCN(C=CC(=O)O)C1=O.
What is the InChIKey of 3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid;2-methylprop-2-enoic acid?
The InChIKey is VFTQNFWBCJWOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.C4H6O2/c1-2-7-3-5-10(9(7)13)6-4-8(11)12;1-3(2)4(5)6/h2,4,6-7H,1,3,5H2,(H,11,12);1H2,2H3,(H,5,6).
What are the key properties of 3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid;2-methylprop-2-enoic acid?
3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid;2-methylprop-2-enoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 67127713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).