(1S,2S,5R)-2-[(E)-but-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octane

C10H18N2 — CID 170360869

IUPAC(1S,2S,5R)-2-[(E)-but-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESC/C=C(\C)[C@@H]1NC[C@H]2CC[C@@H]1N2
InChIInChI=1S/C10H18N2/c1-3-7(2)10-9-5-4-8(12-9)6-11-10/h3,8-12H,4-6H2,1-2H3/b7-3+/t8-,9+,10+/m1/s1
InChIKeyMFEVGJYEEJXDLO-FLLRFSIRSA-N
MW166.27 g/mol
LogP1.04
Rot. Bonds1

About (1S,2S,5R)-2-[(E)-but-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octane

(1S,2S,5R)-2-[(E)-but-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 170360869) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is (1S,2S,5R)-2-[(E)-but-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,2S,5R)-2-[(E)-but-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID170360869
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name(1S,2S,5R)-2-[(E)-but-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octane
SMILESC/C=C(\C)[C@@H]1NC[C@H]2CC[C@@H]1N2
InChIInChI=1S/C10H18N2/c1-3-7(2)10-9-5-4-8(12-9)6-11-10/h3,8-12H,4-6H2,1-2H3/b7-3+/t8-,9+,10+/m1/s1
InChIKeyMFEVGJYEEJXDLO-FLLRFSIRSA-N
XLogP1.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (1S,2S,5R)-2-[(E)-but-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (1S,2S,5R)-2-[(E)-but-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octane (CID 170360869) is (1S,2S,5R)-2-[(E)-but-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,2S,5R)-2-[(E)-but-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (1S,2S,5R)-2-[(E)-but-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octane is C/C=C(\C)[C@@H]1NC[C@H]2CC[C@@H]1N2.
What is the InChIKey of (1S,2S,5R)-2-[(E)-but-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is MFEVGJYEEJXDLO-FLLRFSIRSA-N. The full InChI is InChI=1S/C10H18N2/c1-3-7(2)10-9-5-4-8(12-9)6-11-10/h3,8-12H,4-6H2,1-2H3/b7-3+/t8-,9+,10+/m1/s1.
What are the key properties of (1S,2S,5R)-2-[(E)-but-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octane?
(1S,2S,5R)-2-[(E)-but-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 166.27 g/mol, XLogP of 1.04, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-2-[(E)-but-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 170360869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).