2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid

C10H15NO3 — CID 77100831

IUPAC2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid
SMILESCCC(=CCN1CCCC1=O)C(=O)O
InChIInChI=1S/C10H15NO3/c1-2-8(10(13)14)5-7-11-6-3-4-9(11)12/h5H,2-4,6-7H2,1H3,(H,13,14)
InChIKeyUFAKWISIARXOKJ-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.03
Rot. Bonds4

About 2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid

2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid (PubChem CID 77100831) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid
PubChem CID77100831
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid
SMILESCCC(=CCN1CCCC1=O)C(=O)O
InChIInChI=1S/C10H15NO3/c1-2-8(10(13)14)5-7-11-6-3-4-9(11)12/h5H,2-4,6-7H2,1H3,(H,13,14)
InChIKeyUFAKWISIARXOKJ-UHFFFAOYSA-N
XLogP1.03
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.03
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

2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid
CID 77100850
ethyl (E)-2-acetyl-4-(2-oxopyrrolidin-1-yl)but-2-enoate
CID 121001319
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818
3-methyl-2-[(2-oxopyrrolidin-1-yl)methyl]butanoic acid
CID 65220431
azane;1-prop-2-enylpyrrolidin-2-one
CID 174828980
2-hydroxy-3-(2-oxopyrrolidin-1-yl)propanoic acid
CID 66167247
1-ethylpyrrolidin-2-one;hydrazine
CID 159147234
methyl 2-methyl-4-(2-oxoazepan-1-yl)but-2-enoate
CID 77074806
1-(3-aminoprop-2-enyl)pyrrolidin-2-one
CID 67120003
1-[(E)-3-aminoprop-2-enyl]pyrrolidin-2-one
CID 87276105
1-ethylpyrrolidin-2-one;sulfuric acid
CID 174895849

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid (CID 77100831) is 2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid is CCC(=CCN1CCCC1=O)C(=O)O.
What is the InChIKey of 2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid?
The InChIKey is UFAKWISIARXOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-2-8(10(13)14)5-7-11-6-3-4-9(11)12/h5H,2-4,6-7H2,1H3,(H,13,14).
What are the key properties of 2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid?
2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid has a molecular weight of 197.23 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 77100831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).