[(1R,5S)-3-benzyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]-diphenylphosphane

C26H26NP — CID 71613587

IUPAC[(1R,5S)-3-benzyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]-diphenylphosphane
SMILESC1=C(Cc2ccccc2)C[C@@H]2CC[C@H]1N2P(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26NP/c1-4-10-21(11-5-1)18-22-19-23-16-17-24(20-22)27(23)28(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,19,23-24H,16-18,20H2/t23-,24+/m1/s1
InChIKeyJYMMXLRKOCURBZ-RPWUZVMVSA-N
MW383.48 g/mol
LogP5.44
Rot. Bonds5

About [(1R,5S)-3-benzyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]-diphenylphosphane

[(1R,5S)-3-benzyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]-diphenylphosphane (PubChem CID 71613587) has the molecular formula C26H26NP and a molecular weight of 383.48 g/mol. Its IUPAC name is [(1R,5S)-3-benzyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]-diphenylphosphane.

Molecular Properties

Compound Name[(1R,5S)-3-benzyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]-diphenylphosphane
PubChem CID71613587
Molecular FormulaC26H26NP
Molecular Weight383.48 g/mol
Exact Mass383.18
IUPAC Name[(1R,5S)-3-benzyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]-diphenylphosphane
SMILESC1=C(Cc2ccccc2)C[C@@H]2CC[C@H]1N2P(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26NP/c1-4-10-21(11-5-1)18-22-19-23-16-17-24(20-22)27(23)28(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,19,23-24H,16-18,20H2/t23-,24+/m1/s1
InChIKeyJYMMXLRKOCURBZ-RPWUZVMVSA-N
XLogP5.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

8-benzyl-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171967174
8-benzyl-3-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171971578
9-benzyl-3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene
CID 171969820
2-[4-[(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)methyl]phenyl]benzonitrile
CID 171971847
benzyl 3-[[3-(trifluoromethyl)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967933
benzyl 3-[(2,6-difluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969233
2-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diethylethanamine
CID 171973631
9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966786
benzyl 3-[[3-(trifluoromethoxy)phenyl]methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967402
benzyl 3-[(3,4,5-trifluorophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967922
benzyl 3-[(3-fluoro-5-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968108
(3-chlorocyclopenten-1-yl)methylbenzene
CID 65176706

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-benzyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]-diphenylphosphane?
The IUPAC name of [(1R,5S)-3-benzyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]-diphenylphosphane (CID 71613587) is [(1R,5S)-3-benzyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]-diphenylphosphane.
What is the SMILES notation for [(1R,5S)-3-benzyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]-diphenylphosphane?
The canonical SMILES for [(1R,5S)-3-benzyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]-diphenylphosphane is C1=C(Cc2ccccc2)C[C@@H]2CC[C@H]1N2P(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,5S)-3-benzyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]-diphenylphosphane?
The InChIKey is JYMMXLRKOCURBZ-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H26NP/c1-4-10-21(11-5-1)18-22-19-23-16-17-24(20-22)27(23)28(25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-15,19,23-24H,16-18,20H2/t23-,24+/m1/s1.
What are the key properties of [(1R,5S)-3-benzyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]-diphenylphosphane?
[(1R,5S)-3-benzyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]-diphenylphosphane has a molecular weight of 383.48 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-benzyl-8-azabicyclo[3.2.1]oct-2-en-8-yl]-diphenylphosphane is sourced from PubChem (CID 71613587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).