4-oxo-4-pyrrolidin-1-ylbut-2-enoic acid

C8H11NO3 — CID 676531

IUPAC4-oxo-4-pyrrolidin-1-ylbut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCCC1
InChIInChI=1S/C8H11NO3/c10-7(3-4-8(11)12)9-5-1-2-6-9/h3-4H,1-2,5-6H2,(H,11,12)
InChIKeyPRWOFATVPNXQOZ-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.25
Rot. Bonds2

About 4-oxo-4-pyrrolidin-1-ylbut-2-enoic acid

4-oxo-4-pyrrolidin-1-ylbut-2-enoic acid (PubChem CID 676531) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 4-oxo-4-pyrrolidin-1-ylbut-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-pyrrolidin-1-ylbut-2-enoic acid
PubChem CID676531
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name4-oxo-4-pyrrolidin-1-ylbut-2-enoic acid
SMILESO=C(O)C=CC(=O)N1CCCC1
InChIInChI=1S/C8H11NO3/c10-7(3-4-8(11)12)9-5-1-2-6-9/h3-4H,1-2,5-6H2,(H,11,12)
InChIKeyPRWOFATVPNXQOZ-UHFFFAOYSA-N
XLogP0.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.25
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

4-(Pyrrolidin-1-yl)but-2-enoic acid
CID 53427008
(2E)-4-(pyrrolidin-1-yl)but-2-enoic acid hydrochloride
CID 86720304
(E)-4-oxo-4-piperidin-1-ylbut-2-enoic acid
CID 1678780
N,N-Diethylmaleamic acid
CID 1678749
(Z)-4-oxo-4-(piperidin-1-yl)but-2-enoic acid
CID 1678778
(Z)-but-2-enedioic acid;1-ethenylpyrrolidin-2-one
CID 69751421
(R,E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid
CID 118228878
(S,E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid
CID 118228879
4-[(3S)-3-fluoropyrrolidin-1-yl]but-2-enoic acid
CID 123573632
4-(3-Fluoropyrrolidin-1-yl)but-2-enoic acid
CID 123738639
4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoic acid
CID 123840625
(E)-4-(3-fluoropyrrolidin-1-yl)but-2-enoic acid
CID 130283749

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-pyrrolidin-1-ylbut-2-enoic acid?
The IUPAC name of 4-oxo-4-pyrrolidin-1-ylbut-2-enoic acid (CID 676531) is 4-oxo-4-pyrrolidin-1-ylbut-2-enoic acid.
What is the SMILES notation for 4-oxo-4-pyrrolidin-1-ylbut-2-enoic acid?
The canonical SMILES for 4-oxo-4-pyrrolidin-1-ylbut-2-enoic acid is O=C(O)C=CC(=O)N1CCCC1.
What is the InChIKey of 4-oxo-4-pyrrolidin-1-ylbut-2-enoic acid?
The InChIKey is PRWOFATVPNXQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c10-7(3-4-8(11)12)9-5-1-2-6-9/h3-4H,1-2,5-6H2,(H,11,12).
What are the key properties of 4-oxo-4-pyrrolidin-1-ylbut-2-enoic acid?
4-oxo-4-pyrrolidin-1-ylbut-2-enoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-pyrrolidin-1-ylbut-2-enoic acid is sourced from PubChem (CID 676531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).