4-[(1R,5S)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile

C20H20N2O — CID 44550841

IUPAC4-[(1R,5S)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
SMILESC=CC1(O)C[C@H]2CC[C@@H](C1)N2c1ccc(C#N)c2ccccc12
InChIInChI=1S/C20H20N2O/c1-2-20(23)11-15-8-9-16(12-20)22(15)19-10-7-14(13-21)17-5-3-4-6-18(17)19/h2-7,10,15-16,23H,1,8-9,11-12H2/t15-,16+,20?
InChIKeyMOFYENQTLGJEFW-NYTJIUQPSA-N
MW304.39 g/mol
LogP3.76
Rot. Bonds2

About 4-[(1R,5S)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile

4-[(1R,5S)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile (PubChem CID 44550841) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[(1R,5S)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(1R,5S)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
PubChem CID44550841
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name4-[(1R,5S)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
SMILESC=CC1(O)C[C@H]2CC[C@@H](C1)N2c1ccc(C#N)c2ccccc12
InChIInChI=1S/C20H20N2O/c1-2-20(23)11-15-8-9-16(12-20)22(15)19-10-7-14(13-21)17-5-3-4-6-18(17)19/h2-7,10,15-16,23H,1,8-9,11-12H2/t15-,16+,20?
InChIKeyMOFYENQTLGJEFW-NYTJIUQPSA-N
XLogP3.76
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[(1R,5S)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(1R,5S)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile (CID 44550841) is 4-[(1R,5S)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(1R,5S)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(1R,5S)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile is C=CC1(O)C[C@H]2CC[C@@H](C1)N2c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[(1R,5S)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The InChIKey is MOFYENQTLGJEFW-NYTJIUQPSA-N. The full InChI is InChI=1S/C20H20N2O/c1-2-20(23)11-15-8-9-16(12-20)22(15)19-10-7-14(13-21)17-5-3-4-6-18(17)19/h2-7,10,15-16,23H,1,8-9,11-12H2/t15-,16+,20?.
What are the key properties of 4-[(1R,5S)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
4-[(1R,5S)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile has a molecular weight of 304.39 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-3-ethenyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 44550841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).