2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one

C13H21NO3 — CID 134988052

IUPAC2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
SMILESC=CCC(O)(C=C)C(=O)N1CCC[C@@H]1COC
InChIInChI=1S/C13H21NO3/c1-4-8-13(16,5-2)12(15)14-9-6-7-11(14)10-17-3/h4-5,11,16H,1-2,6-10H2,3H3/t11-,13?/m1/s1
InChIKeyPXWILWATOUBQII-JTDNENJMSA-N
MW239.31 g/mol
LogP1.12
Rot. Bonds6

About 2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one

2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one (PubChem CID 134988052) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one.

Molecular Properties

Compound Name2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
PubChem CID134988052
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
SMILESC=CCC(O)(C=C)C(=O)N1CCC[C@@H]1COC
InChIInChI=1S/C13H21NO3/c1-4-8-13(16,5-2)12(15)14-9-6-7-11(14)10-17-3/h4-5,11,16H,1-2,6-10H2,3H3/t11-,13?/m1/s1
InChIKeyPXWILWATOUBQII-JTDNENJMSA-N
XLogP1.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-1-((S)-2-(hydroxymethyl)pyrrolidin-1-yl)-2-methylpent-4-en-1-one
CID 12619540
(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 12619541
(E)-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one
CID 134917745
(2R,3R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
CID 134930934
(2R,3S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
CID 134931808
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 12619538
(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 118867110
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
CID 10703078
(2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 11052616
(2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 15852898
(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one
CID 102317392
(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one
CID 102317393

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
The IUPAC name of 2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one (CID 134988052) is 2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one.
What is the SMILES notation for 2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
The canonical SMILES for 2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one is C=CCC(O)(C=C)C(=O)N1CCC[C@@H]1COC.
What is the InChIKey of 2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
The InChIKey is PXWILWATOUBQII-JTDNENJMSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-8-13(16,5-2)12(15)14-9-6-7-11(14)10-17-3/h4-5,11,16H,1-2,6-10H2,3H3/t11-,13?/m1/s1.
What are the key properties of 2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one?
2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one has a molecular weight of 239.31 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one is sourced from PubChem (CID 134988052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).