1-[(2R,5R)-2-ethenyl-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C9H15NO2 — CID 102184615

IUPAC1-[(2R,5R)-2-ethenyl-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESC=C[C@H]1CC[C@H](CO)N1C(C)=O
InChIInChI=1S/C9H15NO2/c1-3-8-4-5-9(6-11)10(8)7(2)12/h3,8-9,11H,1,4-6H2,2H3/t8-,9+/m0/s1
InChIKeyJERJVYGGEFBWTM-DTWKUNHWSA-N
MW169.22 g/mol
LogP0.54
Rot. Bonds2

About 1-[(2R,5R)-2-ethenyl-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone

1-[(2R,5R)-2-ethenyl-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 102184615) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-[(2R,5R)-2-ethenyl-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,5R)-2-ethenyl-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID102184615
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-[(2R,5R)-2-ethenyl-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESC=C[C@H]1CC[C@H](CO)N1C(C)=O
InChIInChI=1S/C9H15NO2/c1-3-8-4-5-9(6-11)10(8)7(2)12/h3,8-9,11H,1,4-6H2,2H3/t8-,9+/m0/s1
InChIKeyJERJVYGGEFBWTM-DTWKUNHWSA-N
XLogP0.54
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 ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 10679035
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 12619538
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 14788288
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 61411166
1-[(2S,3R)-3-hydroxy-2-pent-4-enylpyrrolidin-1-yl]ethanone
CID 89921724
(2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 118867110
1-(3-Hydroxy-2-pent-4-enylpyrrolidin-1-yl)ethanone
CID 123511978
(2S,5R)-2-(hydroxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylic acid
CID 141291203
(2S,5S)-2-but-3-enyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 141291217
(2S)-2-(hydroxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylic acid
CID 141291224

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-2-ethenyl-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,5R)-2-ethenyl-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 102184615) is 1-[(2R,5R)-2-ethenyl-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,5R)-2-ethenyl-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,5R)-2-ethenyl-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone is C=C[C@H]1CC[C@H](CO)N1C(C)=O.
What is the InChIKey of 1-[(2R,5R)-2-ethenyl-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is JERJVYGGEFBWTM-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-8-4-5-9(6-11)10(8)7(2)12/h3,8-9,11H,1,4-6H2,2H3/t8-,9+/m0/s1.
What are the key properties of 1-[(2R,5R)-2-ethenyl-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
1-[(2R,5R)-2-ethenyl-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 169.22 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-2-ethenyl-5-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 102184615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).