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

C9H15NO2 — CID 79029166

IUPAC1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C9H15NO2/c1-2-4-9(12)10-6-3-5-8(10)7-11/h2,4,8,11H,3,5-7H2,1H3/t8-/m0/s1
InChIKeyQMPFGEVKQNIECH-QMMMGPOBSA-N
MW169.22 g/mol
LogP0.55
Rot. Bonds2

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

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 79029166) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]but-2-en-1-one
PubChem CID79029166
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C9H15NO2/c1-2-4-9(12)10-6-3-5-8(10)7-11/h2,4,8,11H,3,5-7H2,1H3/t8-/m0/s1
InChIKeyQMPFGEVKQNIECH-QMMMGPOBSA-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

2-[1-[(E)-but-2-enoyl]piperidin-2-yl]acetic acid
CID 61010954
(2S)-1-[(E)-but-2-enoyl]pyrrolidine-2-carbaldehyde
CID 101071954
(E)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 133170997
3-(3,5-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79028917
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 79028986
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 79029012
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 79029144
3-(4-chlorophenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79030316
(2R)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 45084222
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylprop-2-en-1-one
CID 14282319
iodo (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 70822306
3-(4-ethoxyphenyl)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 79029011

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]but-2-en-1-one (CID 79029166) is 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]but-2-en-1-one is CC=CC(=O)N1CCC[C@H]1CO.
What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is QMPFGEVKQNIECH-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-4-9(12)10-6-3-5-8(10)7-11/h2,4,8,11H,3,5-7H2,1H3/t8-/m0/s1.
What are the key properties of 1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]but-2-en-1-one?
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]but-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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 79029166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).