2-[(2-oxopyrrolidin-1-yl)methylidene]butanoic acid

C9H13NO3 — CID 20981419

IUPAC2-[(2-oxopyrrolidin-1-yl)methylidene]butanoic acid
SMILESCCC(=CN1CCCC1=O)C(=O)O
InChIInChI=1S/C9H13NO3/c1-2-7(9(12)13)6-10-5-3-4-8(10)11/h6H,2-5H2,1H3,(H,12,13)
InChIKeyRJGMPSXTKAPGNZ-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.99
Rot. Bonds3

About 2-[(2-oxopyrrolidin-1-yl)methylidene]butanoic acid

2-[(2-oxopyrrolidin-1-yl)methylidene]butanoic acid (PubChem CID 20981419) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-[(2-oxopyrrolidin-1-yl)methylidene]butanoic acid.

Molecular Properties

Compound Name2-[(2-oxopyrrolidin-1-yl)methylidene]butanoic acid
PubChem CID20981419
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-[(2-oxopyrrolidin-1-yl)methylidene]butanoic acid
SMILESCCC(=CN1CCCC1=O)C(=O)O
InChIInChI=1S/C9H13NO3/c1-2-7(9(12)13)6-10-5-3-4-8(10)11/h6H,2-5H2,1H3,(H,12,13)
InChIKeyRJGMPSXTKAPGNZ-UHFFFAOYSA-N
XLogP0.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-vinylpyrrolidone methacrylic acid
CID 22610349
2-Methylidenebutanoic acid;pyrrolidin-2-one
CID 19611974
2-Methylidene-4-(pyrrolidin-1-yl)butanoic acid
CID 23172595
2-Methylidene-4-(2-oxopyrrolidin-1-yl)butanoic acid
CID 23205520
3-(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl)-2-methylprop-2-enoic acid
CID 53725050
2-Methyl-3-(2-oxopyrrolidin-1-yl)prop-2-enoic acid
CID 53868173
2-[(Dibutylamino)methylidene]butanoic acid
CID 57183432
3-(3-Ethenyl-2-oxopyrrolidin-1-yl)-2-methylprop-2-enoic acid
CID 66830791
3-(3-Ethenyl-2-oxopyrrolidin-1-yl)prop-2-enoic acid;2-methylprop-2-enoic acid
CID 67127713
2-Methylprop-2-enoic acid;3-(2-oxopyrrolidin-1-yl)prop-2-enoic acid
CID 67584126
3-(1-Ethenyl-2-oxopyrrolidin-1-ium-1-yl)-2-methylprop-2-enoate
CID 67686337
3-(1-Ethenyl-2-oxopyrrolidin-1-ium-1-yl)-2-methylprop-2-enoic acid
CID 67686338

Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxopyrrolidin-1-yl)methylidene]butanoic acid?
The IUPAC name of 2-[(2-oxopyrrolidin-1-yl)methylidene]butanoic acid (CID 20981419) is 2-[(2-oxopyrrolidin-1-yl)methylidene]butanoic acid.
What is the SMILES notation for 2-[(2-oxopyrrolidin-1-yl)methylidene]butanoic acid?
The canonical SMILES for 2-[(2-oxopyrrolidin-1-yl)methylidene]butanoic acid is CCC(=CN1CCCC1=O)C(=O)O.
What is the InChIKey of 2-[(2-oxopyrrolidin-1-yl)methylidene]butanoic acid?
The InChIKey is RJGMPSXTKAPGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-7(9(12)13)6-10-5-3-4-8(10)11/h6H,2-5H2,1H3,(H,12,13).
What are the key properties of 2-[(2-oxopyrrolidin-1-yl)methylidene]butanoic acid?
2-[(2-oxopyrrolidin-1-yl)methylidene]butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxopyrrolidin-1-yl)methylidene]butanoic acid is sourced from PubChem (CID 20981419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).