3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid

C9H13NO3 — CID 68816336

IUPAC3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid
SMILESCC(C)=C(C(=O)O)N1CCCC1=O
InChIInChI=1S/C9H13NO3/c1-6(2)8(9(12)13)10-5-3-4-7(10)11/h3-5H2,1-2H3,(H,12,13)
InChIKeyFEQAYZZPOWLVGE-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.99
Rot. Bonds2

About 3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid

3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid (PubChem CID 68816336) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid
PubChem CID68816336
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid
SMILESCC(C)=C(C(=O)O)N1CCCC1=O
InChIInChI=1S/C9H13NO3/c1-6(2)8(9(12)13)10-5-3-4-7(10)11/h3-5H2,1-2H3,(H,12,13)
InChIKeyFEQAYZZPOWLVGE-UHFFFAOYSA-N
XLogP0.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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

3-methyl-2-(2-oxoazetidin-1-yl)but-2-enoic acid
CID 23331293
2-oxopyrrolidine-1-carboxylic acid;zinc
CID 174972169
zinc bis(2-oxopyrrolidine-1-carboxylate)
CID 22183105
potassium 2-oxopyrrolidine-1-carboxylate
CID 23675141
sodium;2-oxopyrrolidine-1-carboxylate;hydrate
CID 139621831
2-oxopyrrolidine-1-carboxylic acid;urea
CID 158320427
1-acetylazonan-2-one
CID 19035113
1-acetylazepan-2-one;methane
CID 158348937
N-methyl-2-oxopyrrolidine-1-carboxamide
CID 18176273
1-(2-aminoacetyl)pyrrolidin-2-one
CID 55208573
2-hydroxy-1-(2-oxopyrrolidin-1-yl)butane-1,3-dione
CID 10932126
1-(1-aminoethenyl)pyrrolidin-2-one
CID 18740015

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid (CID 68816336) is 3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid is CC(C)=C(C(=O)O)N1CCCC1=O.
What is the InChIKey of 3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid?
The InChIKey is FEQAYZZPOWLVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6(2)8(9(12)13)10-5-3-4-7(10)11/h3-5H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid?
3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-oxopyrrolidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 68816336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).