1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one

C8H13NO2 — CID 91486972

IUPAC1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CCC(O)C1
InChIInChI=1S/C8H13NO2/c1-6(2)8(11)9-4-3-7(10)5-9/h7,10H,1,3-5H2,2H3
InChIKeyNUFHHUIAQYPUND-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.16
Rot. Bonds1

About 1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one

1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one (PubChem CID 91486972) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one
PubChem CID91486972
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CCC(O)C1
InChIInChI=1S/C8H13NO2/c1-6(2)8(11)9-4-3-7(10)5-9/h7,10H,1,3-5H2,2H3
InChIKeyNUFHHUIAQYPUND-UHFFFAOYSA-N
XLogP0.16
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 ≤ 50.16
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-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 55267746
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
CID 130920541
(2S)-2-amino-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbut-3-en-1-one
CID 89061522
2-methyl-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 91076591
S-methyl 3-hydroxypyrrolidine-1-carbothioate
CID 91263437
ethane;ethyl 3-hydroxypyrrolidine-1-carboxylate
CID 162757554
2-methyl-1-[4-[3-[1-(2-methylprop-2-enoyl)piperidin-4-yl]propyl]piperidin-1-yl]prop-2-en-1-one
CID 91694707
(1-acetylpyrrolidin-3-yl) 2-methylprop-2-enoate;1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 161320401
1-(4-acetylpiperazin-1-yl)-2-methylprop-2-en-1-one
CID 130117794
N-(cyanomethyl)-2-(3-hydroxypyrrolidin-1-yl)-2-oxoacetamide
CID 62943423
(3S)-3-hydroxypyrrolidine-1-carboxamide;hydrochloride
CID 173100339
tert-butyl 4-hydroxypiperidine-1-carboxylate;2-methylprop-2-enoic acid
CID 122652546

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one (CID 91486972) is 1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one is C=C(C)C(=O)N1CCC(O)C1.
What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one?
The InChIKey is NUFHHUIAQYPUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-6(2)8(11)9-4-3-7(10)5-9/h7,10H,1,3-5H2,2H3.
What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one?
1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one has a molecular weight of 155.20 g/mol, XLogP of 0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypyrrolidin-1-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 91486972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).