1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one

C9H15NO2 — CID 14282319

IUPAC1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CCCC1CO
InChIInChI=1S/C9H15NO2/c1-7(2)9(12)10-5-3-4-8(10)6-11/h8,11H,1,3-6H2,2H3
InChIKeyJDGPLKOQYKBPLT-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.55
Rot. Bonds2

About 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one (PubChem CID 14282319) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
PubChem CID14282319
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)N1CCCC1CO
InChIInChI=1S/C9H15NO2/c1-7(2)9(12)10-5-3-4-8(10)6-11/h8,11H,1,3-6H2,2H3
InChIKeyJDGPLKOQYKBPLT-UHFFFAOYSA-N
XLogP0.55
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 ≤ 50.55
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-(2-(Hydroxymethyl)pyrrolidin-1-yl)prop-2-en-1-one
CID 19103319
Snyaqxzjwrdadv-zetcqymhsa-
CID 10888165
2-fluoro-1-[(2R)-2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 146225291
2-Fluoro-1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 146225292
(5S)-5-(hydroxymethyl)-1-(2-methylprop-2-enyl)pyrrolidin-2-one
CID 14443718
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 11275408
1-[(2R)-2-(Hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 12619505
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 12619506
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 53737449
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 61411166
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029254
(5S)-5-(Hydroxymethyl)-1-methyl-3-methylidenepyrrolidin-2-one
CID 117859220

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one (CID 14282319) is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one is C=C(C)C(=O)N1CCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one?
The InChIKey is JDGPLKOQYKBPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-7(2)9(12)10-5-3-4-8(10)6-11/h8,11H,1,3-6H2,2H3.
What are the key properties of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one?
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 14282319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).