1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one

C9H15NO2 — CID 112624811

IUPAC1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C9H15NO2/c1-3-9(12)10-5-4-8(6-10)7(2)11/h3,7-8,11H,1,4-6H2,2H3
InChIKeyZYTXPEVBJKPZEX-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.40
Rot. Bonds2

About 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 112624811) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID112624811
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(C)O)C1
InChIInChI=1S/C9H15NO2/c1-3-9(12)10-5-4-8(6-10)7(2)11/h3,7-8,11H,1,4-6H2,2H3
InChIKeyZYTXPEVBJKPZEX-UHFFFAOYSA-N
XLogP0.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 112627490
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]but-2-yn-1-one
CID 107989624
[(2E)-2-ethenylpenta-2,4-dienyl] 3-(1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 143016192
1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one
CID 124671083
ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 176981752
1-[3-[4-(2-hydroxypropyl)piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one
CID 154876937
bis[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 175316755
[3-(1-hydroxyethyl)pyrrolidin-1-yl]-(4-propan-2-ylcyclohexyl)methanone
CID 110023300
2,2-dichloro-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110022839
cyclooctyl-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627515
(E)-4-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129495886
1-[(3S)-3-sulfanylpyrrolidin-1-yl]prop-2-en-1-one
CID 138538887

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 112624811) is 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(C)O)C1.
What is the InChIKey of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ZYTXPEVBJKPZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-9(12)10-5-4-8(6-10)7(2)11/h3,7-8,11H,1,4-6H2,2H3.
What are the key properties of 1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.40, 2 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]prop-2-en-1-one is sourced from PubChem (CID 112624811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).