(E)-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one

C14H23NO3 — CID 134917745

IUPAC(E)-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one
SMILESC=CCC(O)(/C=C/C)C(=O)N1CCC[C@@H]1COC
InChIInChI=1S/C14H23NO3/c1-4-8-14(17,9-5-2)13(16)15-10-6-7-12(15)11-18-3/h4-5,9,12,17H,1,6-8,10-11H2,2-3H3/b9-5+/t12-,14?/m1/s1
InChIKeyGGRCASZDAOMKMK-GQQAETBGSA-N
MW253.34 g/mol
LogP1.51
Rot. Bonds6

About (E)-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one

(E)-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one (PubChem CID 134917745) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (E)-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one.

Molecular Properties

Compound Name(E)-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one
PubChem CID134917745
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(E)-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one
SMILESC=CCC(O)(/C=C/C)C(=O)N1CCC[C@@H]1COC
InChIInChI=1S/C14H23NO3/c1-4-8-14(17,9-5-2)13(16)15-10-6-7-12(15)11-18-3/h4-5,9,12,17H,1,6-8,10-11H2,2-3H3/b9-5+/t12-,14?/m1/s1
InChIKeyGGRCASZDAOMKMK-GQQAETBGSA-N
XLogP1.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one?
The IUPAC name of (E)-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one (CID 134917745) is (E)-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one.
What is the SMILES notation for (E)-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one?
The canonical SMILES for (E)-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one is C=CCC(O)(/C=C/C)C(=O)N1CCC[C@@H]1COC.
What is the InChIKey of (E)-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one?
The InChIKey is GGRCASZDAOMKMK-GQQAETBGSA-N. The full InChI is InChI=1S/C14H23NO3/c1-4-8-14(17,9-5-2)13(16)15-10-6-7-12(15)11-18-3/h4-5,9,12,17H,1,6-8,10-11H2,2-3H3/b9-5+/t12-,14?/m1/s1.
What are the key properties of (E)-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one?
(E)-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one has a molecular weight of 253.34 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-hydroxy-1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-2-prop-2-enylpent-3-en-1-one is sourced from PubChem (CID 134917745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).