(3R)-1-(oxepan-4-yl)-3-prop-2-enoxypyrrolidine

C13H23NO2 — CID 89357684

IUPAC(3R)-1-(oxepan-4-yl)-3-prop-2-enoxypyrrolidine
SMILESC=CCO[C@@H]1CCN(C2CCCOCC2)C1
InChIInChI=1S/C13H23NO2/c1-2-8-16-13-5-7-14(11-13)12-4-3-9-15-10-6-12/h2,12-13H,1,3-11H2/t12?,13-/m1/s1
InChIKeyHKXWUPNJVJEZRE-ZGTCLIOFSA-N
MW225.33 g/mol
LogP1.83
Rot. Bonds4

About (3R)-1-(oxepan-4-yl)-3-prop-2-enoxypyrrolidine

(3R)-1-(oxepan-4-yl)-3-prop-2-enoxypyrrolidine (PubChem CID 89357684) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is (3R)-1-(oxepan-4-yl)-3-prop-2-enoxypyrrolidine.

Molecular Properties

Compound Name(3R)-1-(oxepan-4-yl)-3-prop-2-enoxypyrrolidine
PubChem CID89357684
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name(3R)-1-(oxepan-4-yl)-3-prop-2-enoxypyrrolidine
SMILESC=CCO[C@@H]1CCN(C2CCCOCC2)C1
InChIInChI=1S/C13H23NO2/c1-2-8-16-13-5-7-14(11-13)12-4-3-9-15-10-6-12/h2,12-13H,1,3-11H2/t12?,13-/m1/s1
InChIKeyHKXWUPNJVJEZRE-ZGTCLIOFSA-N
XLogP1.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.83
H-Bond Donors ≤ 50
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 (3R)-1-(oxepan-4-yl)-3-prop-2-enoxypyrrolidine?
The IUPAC name of (3R)-1-(oxepan-4-yl)-3-prop-2-enoxypyrrolidine (CID 89357684) is (3R)-1-(oxepan-4-yl)-3-prop-2-enoxypyrrolidine.
What is the SMILES notation for (3R)-1-(oxepan-4-yl)-3-prop-2-enoxypyrrolidine?
The canonical SMILES for (3R)-1-(oxepan-4-yl)-3-prop-2-enoxypyrrolidine is C=CCO[C@@H]1CCN(C2CCCOCC2)C1.
What is the InChIKey of (3R)-1-(oxepan-4-yl)-3-prop-2-enoxypyrrolidine?
The InChIKey is HKXWUPNJVJEZRE-ZGTCLIOFSA-N. The full InChI is InChI=1S/C13H23NO2/c1-2-8-16-13-5-7-14(11-13)12-4-3-9-15-10-6-12/h2,12-13H,1,3-11H2/t12?,13-/m1/s1.
What are the key properties of (3R)-1-(oxepan-4-yl)-3-prop-2-enoxypyrrolidine?
(3R)-1-(oxepan-4-yl)-3-prop-2-enoxypyrrolidine has a molecular weight of 225.33 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(oxepan-4-yl)-3-prop-2-enoxypyrrolidine is sourced from PubChem (CID 89357684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).