(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one

C11H19NO3 — CID 102317393

IUPAC(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one
SMILESC=CC[C@H](OC)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C11H19NO3/c1-3-5-10(15-2)11(14)12-7-4-6-9(12)8-13/h3,9-10,13H,1,4-8H2,2H3/t9-,10-/m0/s1
InChIKeyGEUCIFHXWXUIDV-UWVGGRQHSA-N
MW213.28 g/mol
LogP0.56
Rot. Bonds5

About (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one

(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one (PubChem CID 102317393) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one
PubChem CID102317393
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one
SMILESC=CC[C@H](OC)C(=O)N1CCC[C@H]1CO
InChIInChI=1S/C11H19NO3/c1-3-5-10(15-2)11(14)12-7-4-6-9(12)8-13/h3,9-10,13H,1,4-8H2,2H3/t9-,10-/m0/s1
InChIKeyGEUCIFHXWXUIDV-UWVGGRQHSA-N
XLogP0.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.56
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

(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-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
CID 134930935
(2R,3R)-2-hydroxy-1-[(2S)-2-(2-methoxyethoxymethoxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
CID 134930936
(2R,3S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpent-4-en-1-one
CID 134931808
2-ethenyl-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 134988052
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 10679035
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 14788288
1-[2-(1-Hydroxyethenyl)pyrrolidin-1-yl]-2-methoxyethanone
CID 166967438
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 10870721
(2S)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 11052616
[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidin-1-yl]-(2,3-dihydrofuran-2-yl)methanone
CID 11736940
(2R)-2-hydroxy-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pent-4-en-1-one
CID 15852898

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one?
The IUPAC name of (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one (CID 102317393) is (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one is C=CC[C@H](OC)C(=O)N1CCC[C@H]1CO.
What is the InChIKey of (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one?
The InChIKey is GEUCIFHXWXUIDV-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H19NO3/c1-3-5-10(15-2)11(14)12-7-4-6-9(12)8-13/h3,9-10,13H,1,4-8H2,2H3/t9-,10-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one?
(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one has a molecular weight of 213.28 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methoxypent-4-en-1-one is sourced from PubChem (CID 102317393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).