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

C10H15NO2 — CID 130684712

IUPAC1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-1-one
SMILESC#CC1(O)CCN(C(=O)CCC)C1
InChIInChI=1S/C10H15NO2/c1-3-5-9(12)11-7-6-10(13,4-2)8-11/h2,13H,3,5-8H2,1H3
InChIKeyBDSIORUOZYLMPR-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.38
Rot. Bonds2

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

1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-1-one (PubChem CID 130684712) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-1-one
PubChem CID130684712
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-1-one
SMILESC#CC1(O)CCN(C(=O)CCC)C1
InChIInChI=1S/C10H15NO2/c1-3-5-9(12)11-7-6-10(13,4-2)8-11/h2,13H,3,5-8H2,1H3
InChIKeyBDSIORUOZYLMPR-UHFFFAOYSA-N
XLogP0.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)-2-methylsulfanylethanone
CID 130636522
4-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-2-one
CID 131207055
1-(4-ethynyl-4-hydroxypiperidin-1-yl)-2-pentoxyethanone
CID 126833813
1-(5-azaspiro[2.5]octan-5-yl)butan-1-one
CID 130890888
6-butanoyl-6-azaspiro[3.4]octan-2-one
CID 130352650
1-(4-amino-4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 130718845
ethane;1-pyrrolidin-1-ylbutan-1-one
CID 142223486
1-(3-hydroxy-3-methylpyrrolidin-1-yl)hept-6-yn-1-one
CID 103908950
4-ethynyl-1-propylpiperidin-4-ol
CID 64915760
1-(3-fluoro-3-methylpyrrolidin-1-yl)pent-4-yn-1-one
CID 130638343
1-(4,4-difluoropiperidin-1-yl)butan-1-one;3-methylbutan-2-ol
CID 164604907
1-(3,3-difluoropyrrolidin-1-yl)pent-4-yn-1-one
CID 130744097

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-1-one?
The IUPAC name of 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-1-one (CID 130684712) is 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-1-one is C#CC1(O)CCN(C(=O)CCC)C1.
What is the InChIKey of 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-1-one?
The InChIKey is BDSIORUOZYLMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-5-9(12)11-7-6-10(13,4-2)8-11/h2,13H,3,5-8H2,1H3.
What are the key properties of 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-1-one?
1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-1-one has a molecular weight of 181.23 g/mol, XLogP of 0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethynyl-3-hydroxypyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 130684712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).