1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)piperidin-4-ol

C20H26FNO2 — CID 58772337

IUPAC1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)piperidin-4-ol
SMILESCOc1ccc(F)cc1C1(O)CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C20H26FNO2/c1-24-19-5-4-17(21)12-18(19)20(23)6-8-22(9-7-20)13-16-11-14-2-3-15(16)10-14/h2-5,12,14-16,23H,6-11,13H2,1H3/t14-,15-,16+/m0/s1
InChIKeyVYWQCKWULGQESU-HRCADAONSA-N
MW331.43 g/mol
LogP3.33
Rot. Bonds4

About 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)piperidin-4-ol

1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)piperidin-4-ol (PubChem CID 58772337) has the molecular formula C20H26FNO2 and a molecular weight of 331.43 g/mol. Its IUPAC name is 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)piperidin-4-ol
PubChem CID58772337
Molecular FormulaC20H26FNO2
Molecular Weight331.43 g/mol
Exact Mass331.19
IUPAC Name1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)piperidin-4-ol
SMILESCOc1ccc(F)cc1C1(O)CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C20H26FNO2/c1-24-19-5-4-17(21)12-18(19)20(23)6-8-22(9-7-20)13-16-11-14-2-3-15(16)10-14/h2-5,12,14-16,23H,6-11,13H2,1H3/t14-,15-,16+/m0/s1
InChIKeyVYWQCKWULGQESU-HRCADAONSA-N
XLogP3.33
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 53.33
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 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)piperidin-4-ol?
The IUPAC name of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)piperidin-4-ol (CID 58772337) is 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)piperidin-4-ol.
What is the SMILES notation for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)piperidin-4-ol?
The canonical SMILES for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)piperidin-4-ol is COc1ccc(F)cc1C1(O)CCN(C[C@H]2C[C@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)piperidin-4-ol?
The InChIKey is VYWQCKWULGQESU-HRCADAONSA-N. The full InChI is InChI=1S/C20H26FNO2/c1-24-19-5-4-17(21)12-18(19)20(23)6-8-22(9-7-20)13-16-11-14-2-3-15(16)10-14/h2-5,12,14-16,23H,6-11,13H2,1H3/t14-,15-,16+/m0/s1.
What are the key properties of 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)piperidin-4-ol?
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)piperidin-4-ol has a molecular weight of 331.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-4-(5-fluoro-2-methoxyphenyl)piperidin-4-ol is sourced from PubChem (CID 58772337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).