(E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one

C20H20FN3O4 — CID 124891907

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESCCc1ncnc(O[C@@H]2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)C2)c1F
InChIInChI=1S/C20H20FN3O4/c1-2-15-19(21)20(23-11-22-15)28-14-7-8-24(10-14)18(25)6-4-13-3-5-16-17(9-13)27-12-26-16/h3-6,9,11,14H,2,7-8,10,12H2,1H3/b6-4+/t14-/m1/s1
InChIKeyJSBLCFOJFSDCLV-YVARQFDVSA-N
MW385.40 g/mol
LogP2.60
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 124891907) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one
PubChem CID124891907
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one
SMILESCCc1ncnc(O[C@@H]2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)C2)c1F
InChIInChI=1S/C20H20FN3O4/c1-2-15-19(21)20(23-11-22-15)28-14-7-8-24(10-14)18(25)6-4-13-3-5-16-17(9-13)27-12-26-16/h3-6,9,11,14H,2,7-8,10,12H2,1H3/b6-4+/t14-/m1/s1
InChIKeyJSBLCFOJFSDCLV-YVARQFDVSA-N
XLogP2.60
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one (CID 124891907) is (E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one is CCc1ncnc(O[C@@H]2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)C2)c1F.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is JSBLCFOJFSDCLV-YVARQFDVSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-2-15-19(21)20(23-11-22-15)28-14-7-8-24(10-14)18(25)6-4-13-3-5-16-17(9-13)27-12-26-16/h3-6,9,11,14H,2,7-8,10,12H2,1H3/b6-4+/t14-/m1/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 385.40 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 124891907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).