(1S,5R)-3-(2-benzhydryloxyethylidene)-8-methyl-8-azabicyclo[3.2.1]octane

C23H27NO — CID 11727342

IUPAC(1S,5R)-3-(2-benzhydryloxyethylidene)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1C/C(=C\COC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C23H27NO/c1-24-21-12-13-22(24)17-18(16-21)14-15-25-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,14,21-23H,12-13,15-17H2,1H3/b18-14-/t21-,22+/m1/s1
InChIKeyFDHDGKBELYFWPD-DSKUNAGASA-N
MW333.48 g/mol
LogP4.98
Rot. Bonds5

About (1S,5R)-3-(2-benzhydryloxyethylidene)-8-methyl-8-azabicyclo[3.2.1]octane

(1S,5R)-3-(2-benzhydryloxyethylidene)-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 11727342) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is (1S,5R)-3-(2-benzhydryloxyethylidene)-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-(2-benzhydryloxyethylidene)-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID11727342
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name(1S,5R)-3-(2-benzhydryloxyethylidene)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1C/C(=C\COC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C23H27NO/c1-24-21-12-13-22(24)17-18(16-21)14-15-25-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,14,21-23H,12-13,15-17H2,1H3/b18-14-/t21-,22+/m1/s1
InChIKeyFDHDGKBELYFWPD-DSKUNAGASA-N
XLogP4.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 54.98
H-Bond Donors ≤ 50
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,5R)-3-(2-benzhydryloxyethylidene)-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-(2-benzhydryloxyethylidene)-8-methyl-8-azabicyclo[3.2.1]octane (CID 11727342) is (1S,5R)-3-(2-benzhydryloxyethylidene)-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-(2-benzhydryloxyethylidene)-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-(2-benzhydryloxyethylidene)-8-methyl-8-azabicyclo[3.2.1]octane is CN1[C@@H]2CC[C@H]1C/C(=C\COC(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of (1S,5R)-3-(2-benzhydryloxyethylidene)-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is FDHDGKBELYFWPD-DSKUNAGASA-N. The full InChI is InChI=1S/C23H27NO/c1-24-21-12-13-22(24)17-18(16-21)14-15-25-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,14,21-23H,12-13,15-17H2,1H3/b18-14-/t21-,22+/m1/s1.
What are the key properties of (1S,5R)-3-(2-benzhydryloxyethylidene)-8-methyl-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-(2-benzhydryloxyethylidene)-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 333.48 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(2-benzhydryloxyethylidene)-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11727342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).