1-(3-hydroxypyrrolidin-1-yl)-2-methylidenebut-3-en-1-one

C9H13NO2 — CID 123808169

IUPAC1-(3-hydroxypyrrolidin-1-yl)-2-methylidenebut-3-en-1-one
SMILESC=CC(=C)C(=O)N1CCC(O)C1
InChIInChI=1S/C9H13NO2/c1-3-7(2)9(12)10-5-4-8(11)6-10/h3,8,11H,1-2,4-6H2
InChIKeyABXLUTMWSCJMAB-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.32
Rot. Bonds2

About 1-(3-hydroxypyrrolidin-1-yl)-2-methylidenebut-3-en-1-one

1-(3-hydroxypyrrolidin-1-yl)-2-methylidenebut-3-en-1-one (PubChem CID 123808169) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-2-methylidenebut-3-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxypyrrolidin-1-yl)-2-methylidenebut-3-en-1-one
PubChem CID123808169
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-(3-hydroxypyrrolidin-1-yl)-2-methylidenebut-3-en-1-one
SMILESC=CC(=C)C(=O)N1CCC(O)C1
InChIInChI=1S/C9H13NO2/c1-3-7(2)9(12)10-5-4-8(11)6-10/h3,8,11H,1-2,4-6H2
InChIKeyABXLUTMWSCJMAB-UHFFFAOYSA-N
XLogP0.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-hydroxypyrrolidin-1-yl)-2-methylidenebut-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-2-methylidenebut-3-en-1-one?
The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-2-methylidenebut-3-en-1-one (CID 123808169) is 1-(3-hydroxypyrrolidin-1-yl)-2-methylidenebut-3-en-1-one.
What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-2-methylidenebut-3-en-1-one?
The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-2-methylidenebut-3-en-1-one is C=CC(=C)C(=O)N1CCC(O)C1.
What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-2-methylidenebut-3-en-1-one?
The InChIKey is ABXLUTMWSCJMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-7(2)9(12)10-5-4-8(11)6-10/h3,8,11H,1-2,4-6H2.
What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-2-methylidenebut-3-en-1-one?
1-(3-hydroxypyrrolidin-1-yl)-2-methylidenebut-3-en-1-one has a molecular weight of 167.21 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypyrrolidin-1-yl)-2-methylidenebut-3-en-1-one is sourced from PubChem (CID 123808169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).