4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one

C10H15NO2 — CID 131207055

IUPAC4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one
SMILESC#CC1(O)CCN(CCC(C)=O)C1
InChIInChI=1S/C10H15NO2/c1-3-10(13)5-7-11(8-10)6-4-9(2)12/h1,13H,4-8H2,2H3
InChIKeyQRCYLIPIPUGLMB-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.04
Rot. Bonds3

About 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one

4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one (PubChem CID 131207055) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one
PubChem CID131207055
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one
SMILESC#CC1(O)CCN(CCC(C)=O)C1
InChIInChI=1S/C10H15NO2/c1-3-10(13)5-7-11(8-10)6-4-9(2)12/h1,13H,4-8H2,2H3
InChIKeyQRCYLIPIPUGLMB-UHFFFAOYSA-N
XLogP0.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one?
The IUPAC name of 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one (CID 131207055) is 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one.
What is the SMILES notation for 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one?
The canonical SMILES for 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one is C#CC1(O)CCN(CCC(C)=O)C1.
What is the InChIKey of 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one?
The InChIKey is QRCYLIPIPUGLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-10(13)5-7-11(8-10)6-4-9(2)12/h1,13H,4-8H2,2H3.
What are the key properties of 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one?
4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one has a molecular weight of 181.23 g/mol, XLogP of 0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one is sourced from PubChem (CID 131207055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).