3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyrrolidine

C9H15NO3 — CID 116986830

IUPAC3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyrrolidine
SMILESC1CC(C23OCC(CO2)CO3)CN1
InChIInChI=1S/C9H15NO3/c1-2-10-3-8(1)9-11-4-7(5-12-9)6-13-9/h7-8,10H,1-6H2
InChIKeyDMNDWZPVWAUQRB-UHFFFAOYSA-N
MW185.22 g/mol
LogP-0.06
Rot. Bonds1

About 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyrrolidine

3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyrrolidine (PubChem CID 116986830) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyrrolidine.

Molecular Properties

Compound Name3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyrrolidine
PubChem CID116986830
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyrrolidine
SMILESC1CC(C23OCC(CO2)CO3)CN1
InChIInChI=1S/C9H15NO3/c1-2-10-3-8(1)9-11-4-7(5-12-9)6-13-9/h7-8,10H,1-6H2
InChIKeyDMNDWZPVWAUQRB-UHFFFAOYSA-N
XLogP-0.06
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-Dioxan-2-yl)pyrrolidine
CID 123424656
(3S)-3-(1,3-dioxan-2-yl)pyrrolidine
CID 138546818
N-methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986818
3-(2,6,7-Trioxabicyclo[2.2.2]octan-1-ylmethyl)pyrrolidine
CID 116986835
N,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
CID 116986928
N-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
CID 116986933
3-(4-Methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyrrolidine
CID 116986970
N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
CID 116987066

Frequently Asked Questions

What is the IUPAC name of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyrrolidine?
The IUPAC name of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyrrolidine (CID 116986830) is 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyrrolidine.
What is the SMILES notation for 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyrrolidine?
The canonical SMILES for 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyrrolidine is C1CC(C23OCC(CO2)CO3)CN1.
What is the InChIKey of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyrrolidine?
The InChIKey is DMNDWZPVWAUQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-10-3-8(1)9-11-4-7(5-12-9)6-13-9/h7-8,10H,1-6H2.
What are the key properties of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyrrolidine?
3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyrrolidine has a molecular weight of 185.22 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)pyrrolidine is sourced from PubChem (CID 116986830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).