1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one

C8H13NO2 — CID 127008920

IUPAC1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)C(O)C1
InChIInChI=1S/C8H13NO2/c1-3-8(11)9-4-6(2)7(10)5-9/h3,6-7,10H,1,4-5H2,2H3
InChIKeyYLESFTCTQGBZBQ-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.01
Rot. Bonds1

About 1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one

1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one (PubChem CID 127008920) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one
PubChem CID127008920
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CC(C)C(O)C1
InChIInChI=1S/C8H13NO2/c1-3-8(11)9-4-6(2)7(10)5-9/h3,6-7,10H,1,4-5H2,2H3
InChIKeyYLESFTCTQGBZBQ-UHFFFAOYSA-N
XLogP0.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.01
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

1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]prop-2-en-1-one;ethane
CID 172577621
2-(3-hydroxy-4-methylpyrrolidin-1-yl)-2-oxoacetic acid
CID 131106261
1-[3-[ethyl(methyl)amino]-4-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 172577307
1-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 126827528
1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 127014556
methyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 130738551
1-(3-hydroxy-4-methylpyrrolidin-1-yl)-2-methylpropan-1-one
CID 131131296
1-[3-methyl-4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 176981883
1-(3-aminoazetidin-1-yl)prop-2-en-1-one;ethane;molecular hydrogen
CID 144771107
1-[(2S,6R)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]prop-2-en-1-one
CID 176677064
ethane;1-(3-hydroxy-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 176981752
1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 155332143

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one (CID 127008920) is 1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CC(C)C(O)C1.
What is the InChIKey of 1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one?
The InChIKey is YLESFTCTQGBZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-3-8(11)9-4-6(2)7(10)5-9/h3,6-7,10H,1,4-5H2,2H3.
What are the key properties of 1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one?
1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one has a molecular weight of 155.20 g/mol, XLogP of 0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 127008920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).