3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-(3-propyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one

C13H19NO6 — CID 20621388

IUPAC3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-(3-propyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one
SMILESCCCC1OC1/C=C/C(=O)C1(O)C(=O)NC(CO)C1O
InChIInChI=1S/C13H19NO6/c1-2-3-8-9(20-8)4-5-10(16)13(19)11(17)7(6-15)14-12(13)18/h4-5,7-9,11,15,17,19H,2-3,6H2,1H3,(H,14,18)/b5-4+
InChIKeyFXRVIQJJODLHSK-SNAWJCMRSA-N
MW285.30 g/mol
LogP-1.74
Rot. Bonds6

About 3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-(3-propyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one

3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-(3-propyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one (PubChem CID 20621388) has the molecular formula C13H19NO6 and a molecular weight of 285.30 g/mol. Its IUPAC name is 3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-(3-propyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-(3-propyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one
PubChem CID20621388
Molecular FormulaC13H19NO6
Molecular Weight285.30 g/mol
Exact Mass285.12
IUPAC Name3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-(3-propyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one
SMILESCCCC1OC1/C=C/C(=O)C1(O)C(=O)NC(CO)C1O
InChIInChI=1S/C13H19NO6/c1-2-3-8-9(20-8)4-5-10(16)13(19)11(17)7(6-15)14-12(13)18/h4-5,7-9,11,15,17,19H,2-3,6H2,1H3,(H,14,18)/b5-4+
InChIKeyFXRVIQJJODLHSK-SNAWJCMRSA-N
XLogP-1.74
TPSA119.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-1.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-(3-propyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one?
The IUPAC name of 3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-(3-propyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one (CID 20621388) is 3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-(3-propyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one.
What is the SMILES notation for 3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-(3-propyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one?
The canonical SMILES for 3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-(3-propyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one is CCCC1OC1/C=C/C(=O)C1(O)C(=O)NC(CO)C1O.
What is the InChIKey of 3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-(3-propyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one?
The InChIKey is FXRVIQJJODLHSK-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H19NO6/c1-2-3-8-9(20-8)4-5-10(16)13(19)11(17)7(6-15)14-12(13)18/h4-5,7-9,11,15,17,19H,2-3,6H2,1H3,(H,14,18)/b5-4+.
What are the key properties of 3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-(3-propyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one?
3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-(3-propyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one has a molecular weight of 285.30 g/mol, XLogP of -1.74, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-(hydroxymethyl)-3-[(E)-3-(3-propyloxiran-2-yl)prop-2-enoyl]pyrrolidin-2-one is sourced from PubChem (CID 20621388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).