1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one

C9H13NO3 — CID 130656011

IUPAC1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(O)(CO)C1
InChIInChI=1S/C9H13NO3/c1-2-3-8(12)10-5-4-9(13,6-10)7-11/h11,13H,4-7H2,1H3
InChIKeyKXOOMMGZSXMQID-UHFFFAOYSA-N
MW183.21 g/mol
LogP-1.03
Rot. Bonds1

About 1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one

1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 130656011) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID130656011
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(O)(CO)C1
InChIInChI=1S/C9H13NO3/c1-2-3-8(12)10-5-4-9(13,6-10)7-11/h11,13H,4-7H2,1H3
InChIKeyKXOOMMGZSXMQID-UHFFFAOYSA-N
XLogP-1.03
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-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-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one (CID 130656011) is 1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC(O)(CO)C1.
What is the InChIKey of 1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is KXOOMMGZSXMQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-3-8(12)10-5-4-9(13,6-10)7-11/h11,13H,4-7H2,1H3.
What are the key properties of 1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one?
1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 183.21 g/mol, XLogP of -1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-hydroxy-3-(hydroxymethyl)pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 130656011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).