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

C29H31NO — CID 11223581

IUPAC(1S,5R)-3-(2-benzhydryloxyethylidene)-8-benzyl-8-azabicyclo[3.2.1]octane
SMILESC(\COC(c1ccccc1)c1ccccc1)=C1/C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIInChI=1S/C29H31NO/c1-4-10-23(11-5-1)22-30-27-16-17-28(30)21-24(20-27)18-19-31-29(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,18,27-29H,16-17,19-22H2/b24-18-/t27-,28+/m1/s1
InChIKeyFENDTBMFHNEILH-ZGIVXJLVSA-N
MW409.57 g/mol
LogP6.55
Rot. Bonds7

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

(1S,5R)-3-(2-benzhydryloxyethylidene)-8-benzyl-8-azabicyclo[3.2.1]octane (PubChem CID 11223581) has the molecular formula C29H31NO and a molecular weight of 409.57 g/mol. Its IUPAC name is (1S,5R)-3-(2-benzhydryloxyethylidene)-8-benzyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-(2-benzhydryloxyethylidene)-8-benzyl-8-azabicyclo[3.2.1]octane
PubChem CID11223581
Molecular FormulaC29H31NO
Molecular Weight409.57 g/mol
Exact Mass409.24
IUPAC Name(1S,5R)-3-(2-benzhydryloxyethylidene)-8-benzyl-8-azabicyclo[3.2.1]octane
SMILESC(\COC(c1ccccc1)c1ccccc1)=C1/C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
InChIInChI=1S/C29H31NO/c1-4-10-23(11-5-1)22-30-27-16-17-28(30)21-24(20-27)18-19-31-29(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,18,27-29H,16-17,19-22H2/b24-18-/t27-,28+/m1/s1
InChIKeyFENDTBMFHNEILH-ZGIVXJLVSA-N
XLogP6.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 56.55
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-benzyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-(2-benzhydryloxyethylidene)-8-benzyl-8-azabicyclo[3.2.1]octane (CID 11223581) is (1S,5R)-3-(2-benzhydryloxyethylidene)-8-benzyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-(2-benzhydryloxyethylidene)-8-benzyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-(2-benzhydryloxyethylidene)-8-benzyl-8-azabicyclo[3.2.1]octane is C(\COC(c1ccccc1)c1ccccc1)=C1/C[C@H]2CC[C@@H](C1)N2Cc1ccccc1.
What is the InChIKey of (1S,5R)-3-(2-benzhydryloxyethylidene)-8-benzyl-8-azabicyclo[3.2.1]octane?
The InChIKey is FENDTBMFHNEILH-ZGIVXJLVSA-N. The full InChI is InChI=1S/C29H31NO/c1-4-10-23(11-5-1)22-30-27-16-17-28(30)21-24(20-27)18-19-31-29(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,18,27-29H,16-17,19-22H2/b24-18-/t27-,28+/m1/s1.
What are the key properties of (1S,5R)-3-(2-benzhydryloxyethylidene)-8-benzyl-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-(2-benzhydryloxyethylidene)-8-benzyl-8-azabicyclo[3.2.1]octane has a molecular weight of 409.57 g/mol, XLogP of 6.55, 7 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-benzyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11223581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).