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

C10H17NO2 — CID 114799302

IUPAC1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCC(CCO)C1
InChIInChI=1S/C10H17NO2/c1-2-3-10(13)11-6-4-9(8-11)5-7-12/h2,9,12H,1,3-8H2
InChIKeyJEKLUHXCRAKWOD-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.79
Rot. Bonds4

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

1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-3-en-1-one (PubChem CID 114799302) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-3-en-1-one
PubChem CID114799302
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCC(CCO)C1
InChIInChI=1S/C10H17NO2/c1-2-3-10(13)11-6-4-9(8-11)5-7-12/h2,9,12H,1,3-8H2
InChIKeyJEKLUHXCRAKWOD-UHFFFAOYSA-N
XLogP0.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-oxoacetic acid
CID 104767982
2-[1-[3-(2-hydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid
CID 114798908
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methylbut-2-en-1-one
CID 115746427
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-(methylamino)propan-1-one
CID 114797505
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 115968617
2-cyclohexyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62372498
4-amino-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]pentan-1-one
CID 114797469
1-(aziridin-1-yl)but-3-en-1-one
CID 170562782
1-(3-hydroxypiperidin-1-yl)but-3-en-1-one
CID 62677982
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-methoxybutan-1-one
CID 115775093
2-chloro-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 107216511
prop-2-enyl (3S)-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 165416751

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-3-en-1-one?
The IUPAC name of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-3-en-1-one (CID 114799302) is 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-3-en-1-one.
What is the SMILES notation for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-3-en-1-one?
The canonical SMILES for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-3-en-1-one is C=CCC(=O)N1CCC(CCO)C1.
What is the InChIKey of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-3-en-1-one?
The InChIKey is JEKLUHXCRAKWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-3-10(13)11-6-4-9(8-11)5-7-12/h2,9,12H,1,3-8H2.
What are the key properties of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-3-en-1-one?
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-3-en-1-one has a molecular weight of 183.25 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]but-3-en-1-one is sourced from PubChem (CID 114799302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).