(1-ethyl-4,4-difluoropyrrolidin-3-yl) 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

C13H20F2N2O3 — CID 170606685

IUPAC(1-ethyl-4,4-difluoropyrrolidin-3-yl) 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCN1CC(OC(=O)N2CC3CCC(C2)O3)C(F)(F)C1
InChIInChI=1S/C13H20F2N2O3/c1-2-16-7-11(13(14,15)8-16)20-12(18)17-5-9-3-4-10(6-17)19-9/h9-11H,2-8H2,1H3
InChIKeyJNFFPRLOUKUVGC-UHFFFAOYSA-N
MW290.31 g/mol
LogP1.33
Rot. Bonds2

About (1-ethyl-4,4-difluoropyrrolidin-3-yl) 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

(1-ethyl-4,4-difluoropyrrolidin-3-yl) 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 170606685) has the molecular formula C13H20F2N2O3 and a molecular weight of 290.31 g/mol. Its IUPAC name is (1-ethyl-4,4-difluoropyrrolidin-3-yl) 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name(1-ethyl-4,4-difluoropyrrolidin-3-yl) 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID170606685
Molecular FormulaC13H20F2N2O3
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name(1-ethyl-4,4-difluoropyrrolidin-3-yl) 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCN1CC(OC(=O)N2CC3CCC(C2)O3)C(F)(F)C1
InChIInChI=1S/C13H20F2N2O3/c1-2-16-7-11(13(14,15)8-16)20-12(18)17-5-9-3-4-10(6-17)19-9/h9-11H,2-8H2,1H3
InChIKeyJNFFPRLOUKUVGC-UHFFFAOYSA-N
XLogP1.33
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-4,4-difluoropyrrolidin-3-yl) 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of (1-ethyl-4,4-difluoropyrrolidin-3-yl) 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 170606685) is (1-ethyl-4,4-difluoropyrrolidin-3-yl) 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for (1-ethyl-4,4-difluoropyrrolidin-3-yl) 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for (1-ethyl-4,4-difluoropyrrolidin-3-yl) 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is CCN1CC(OC(=O)N2CC3CCC(C2)O3)C(F)(F)C1.
What is the InChIKey of (1-ethyl-4,4-difluoropyrrolidin-3-yl) 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is JNFFPRLOUKUVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O3/c1-2-16-7-11(13(14,15)8-16)20-12(18)17-5-9-3-4-10(6-17)19-9/h9-11H,2-8H2,1H3.
What are the key properties of (1-ethyl-4,4-difluoropyrrolidin-3-yl) 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate?
(1-ethyl-4,4-difluoropyrrolidin-3-yl) 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 290.31 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-4,4-difluoropyrrolidin-3-yl) 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 170606685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).