3-cyclohexa-1,5-dien-1-yl-1-(2-methoxyethyl)pyrrolidine

C13H21NO — CID 167207395

IUPAC3-cyclohexa-1,5-dien-1-yl-1-(2-methoxyethyl)pyrrolidine
SMILESCOCCN1CCC(C2=CCCC=C2)C1
InChIInChI=1S/C13H21NO/c1-15-10-9-14-8-7-13(11-14)12-5-3-2-4-6-12/h3,5-6,13H,2,4,7-11H2,1H3
InChIKeyAFHQDZCWQYEQDS-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.23
Rot. Bonds4

About 3-cyclohexa-1,5-dien-1-yl-1-(2-methoxyethyl)pyrrolidine

3-cyclohexa-1,5-dien-1-yl-1-(2-methoxyethyl)pyrrolidine (PubChem CID 167207395) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-1-(2-methoxyethyl)pyrrolidine.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-1-(2-methoxyethyl)pyrrolidine
PubChem CID167207395
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3-cyclohexa-1,5-dien-1-yl-1-(2-methoxyethyl)pyrrolidine
SMILESCOCCN1CCC(C2=CCCC=C2)C1
InChIInChI=1S/C13H21NO/c1-15-10-9-14-8-7-13(11-14)12-5-3-2-4-6-12/h3,5-6,13H,2,4,7-11H2,1H3
InChIKeyAFHQDZCWQYEQDS-UHFFFAOYSA-N
XLogP2.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-1-(2-methoxyethyl)pyrrolidine?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-1-(2-methoxyethyl)pyrrolidine (CID 167207395) is 3-cyclohexa-1,5-dien-1-yl-1-(2-methoxyethyl)pyrrolidine.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-1-(2-methoxyethyl)pyrrolidine?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-1-(2-methoxyethyl)pyrrolidine is COCCN1CCC(C2=CCCC=C2)C1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-1-(2-methoxyethyl)pyrrolidine?
The InChIKey is AFHQDZCWQYEQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-15-10-9-14-8-7-13(11-14)12-5-3-2-4-6-12/h3,5-6,13H,2,4,7-11H2,1H3.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-1-(2-methoxyethyl)pyrrolidine?
3-cyclohexa-1,5-dien-1-yl-1-(2-methoxyethyl)pyrrolidine has a molecular weight of 207.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-1-(2-methoxyethyl)pyrrolidine is sourced from PubChem (CID 167207395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).