1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one

C15H17NO2 — CID 112627474

IUPAC1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one
SMILESCC(O)C1CCN(C(=O)C#Cc2ccccc2)C1
InChIInChI=1S/C15H17NO2/c1-12(17)14-9-10-16(11-14)15(18)8-7-13-5-3-2-4-6-13/h2-6,12,14,17H,9-11H2,1H3
InChIKeyOGVLGFDQWFMVFK-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.27
Rot. Bonds1

About 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one

1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one (PubChem CID 112627474) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one
PubChem CID112627474
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one
SMILESCC(O)C1CCN(C(=O)C#Cc2ccccc2)C1
InChIInChI=1S/C15H17NO2/c1-12(17)14-9-10-16(11-14)15(18)8-7-13-5-3-2-4-6-13/h2-6,12,14,17H,9-11H2,1H3
InChIKeyOGVLGFDQWFMVFK-UHFFFAOYSA-N
XLogP1.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.27
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-hydroxypyrrolidin-1-yl)-3-phenylprop-2-yn-1-one
CID 62917934
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one
CID 107989624
1-(3-phenylprop-2-ynoyl)pyrrolidine-3-carboxylic acid
CID 63007154
1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-yn-1-one
CID 43502658
2-cyclopropyl-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 110023282
2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]-2-phenylacetic acid
CID 115965924
2-[(3R)-3-[(1R)-1-hydroxyethyl]pyrrolidin-1-yl]-2-oxo-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 124878067
[2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]-phenylmethanone
CID 110022807
(2S,3R)-3-hydroxy-2-[[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 104966525
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 112627475
2-(4-benzylpiperidin-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110023755
2-[1-(3-phenylprop-2-ynoyl)piperidin-3-yl]acetic acid
CID 62690231

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one (CID 112627474) is 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one is CC(O)C1CCN(C(=O)C#Cc2ccccc2)C1.
What is the InChIKey of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one?
The InChIKey is OGVLGFDQWFMVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-12(17)14-9-10-16(11-14)15(18)8-7-13-5-3-2-4-6-13/h2-6,12,14,17H,9-11H2,1H3.
What are the key properties of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one?
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one has a molecular weight of 243.31 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 112627474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).