1-[(1S,4E)-cyclooct-4-en-1-yl]pyrrolidine

C12H21N — CID 144561428

IUPAC1-[(1S,4E)-cyclooct-4-en-1-yl]pyrrolidine
SMILESC1=C\CC[C@@H](N2CCCC2)CCC/1
InChIInChI=1S/C12H21N/c1-2-4-8-12(9-5-3-1)13-10-6-7-11-13/h1-2,12H,3-11H2/b2-1-/t12-/m1/s1
InChIKeyMLJXDVIVUSFGQT-UDSFMNFJSA-N
MW179.31 g/mol
LogP2.97
Rot. Bonds1

About 1-[(1S,4E)-cyclooct-4-en-1-yl]pyrrolidine

1-[(1S,4E)-cyclooct-4-en-1-yl]pyrrolidine (PubChem CID 144561428) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 1-[(1S,4E)-cyclooct-4-en-1-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(1S,4E)-cyclooct-4-en-1-yl]pyrrolidine
PubChem CID144561428
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name1-[(1S,4E)-cyclooct-4-en-1-yl]pyrrolidine
SMILESC1=C\CC[C@@H](N2CCCC2)CCC/1
InChIInChI=1S/C12H21N/c1-2-4-8-12(9-5-3-1)13-10-6-7-11-13/h1-2,12H,3-11H2/b2-1-/t12-/m1/s1
InChIKeyMLJXDVIVUSFGQT-UDSFMNFJSA-N
XLogP2.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[(1S,4E)-cyclooct-4-en-1-yl]pyrrolidine?
The IUPAC name of 1-[(1S,4E)-cyclooct-4-en-1-yl]pyrrolidine (CID 144561428) is 1-[(1S,4E)-cyclooct-4-en-1-yl]pyrrolidine.
What is the SMILES notation for 1-[(1S,4E)-cyclooct-4-en-1-yl]pyrrolidine?
The canonical SMILES for 1-[(1S,4E)-cyclooct-4-en-1-yl]pyrrolidine is C1=C\CC[C@@H](N2CCCC2)CCC/1.
What is the InChIKey of 1-[(1S,4E)-cyclooct-4-en-1-yl]pyrrolidine?
The InChIKey is MLJXDVIVUSFGQT-UDSFMNFJSA-N. The full InChI is InChI=1S/C12H21N/c1-2-4-8-12(9-5-3-1)13-10-6-7-11-13/h1-2,12H,3-11H2/b2-1-/t12-/m1/s1.
What are the key properties of 1-[(1S,4E)-cyclooct-4-en-1-yl]pyrrolidine?
1-[(1S,4E)-cyclooct-4-en-1-yl]pyrrolidine has a molecular weight of 179.31 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4E)-cyclooct-4-en-1-yl]pyrrolidine is sourced from PubChem (CID 144561428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).