(3R)-3-ethoxy-1-[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]pyrrolidine

C13H19F2NO — CID 145106071

IUPAC(3R)-3-ethoxy-1-[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]pyrrolidine
SMILESC=C/C(F)=C(/CN1CC[C@@H](OCC)C1)C(=C)F
InChIInChI=1S/C13H19F2NO/c1-4-13(15)12(10(3)14)9-16-7-6-11(8-16)17-5-2/h4,11H,1,3,5-9H2,2H3/b13-12+/t11-/m1/s1
InChIKeyCVUWFPBBAUIZJG-GXZRWPEMSA-N
MW243.30 g/mol
LogP2.99
Rot. Bonds6

About (3R)-3-ethoxy-1-[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]pyrrolidine

(3R)-3-ethoxy-1-[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]pyrrolidine (PubChem CID 145106071) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is (3R)-3-ethoxy-1-[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-ethoxy-1-[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]pyrrolidine
PubChem CID145106071
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name(3R)-3-ethoxy-1-[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]pyrrolidine
SMILESC=C/C(F)=C(/CN1CC[C@@H](OCC)C1)C(=C)F
InChIInChI=1S/C13H19F2NO/c1-4-13(15)12(10(3)14)9-16-7-6-11(8-16)17-5-2/h4,11H,1,3,5-9H2,2H3/b13-12+/t11-/m1/s1
InChIKeyCVUWFPBBAUIZJG-GXZRWPEMSA-N
XLogP2.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethoxy-1-[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]pyrrolidine?
The IUPAC name of (3R)-3-ethoxy-1-[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]pyrrolidine (CID 145106071) is (3R)-3-ethoxy-1-[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]pyrrolidine.
What is the SMILES notation for (3R)-3-ethoxy-1-[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]pyrrolidine?
The canonical SMILES for (3R)-3-ethoxy-1-[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]pyrrolidine is C=C/C(F)=C(/CN1CC[C@@H](OCC)C1)C(=C)F.
What is the InChIKey of (3R)-3-ethoxy-1-[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]pyrrolidine?
The InChIKey is CVUWFPBBAUIZJG-GXZRWPEMSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-4-13(15)12(10(3)14)9-16-7-6-11(8-16)17-5-2/h4,11H,1,3,5-9H2,2H3/b13-12+/t11-/m1/s1.
What are the key properties of (3R)-3-ethoxy-1-[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]pyrrolidine?
(3R)-3-ethoxy-1-[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]pyrrolidine has a molecular weight of 243.30 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethoxy-1-[(2E)-3-fluoro-2-(1-fluoroethenyl)penta-2,4-dienyl]pyrrolidine is sourced from PubChem (CID 145106071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).