4-(1-adamantyl)-2-pyrrolidin-1-ylphenol

C20H27NO — CID 168514325

IUPAC4-(1-adamantyl)-2-pyrrolidin-1-ylphenol
SMILESOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1N1CCCC1
InChIInChI=1S/C20H27NO/c22-19-4-3-17(10-18(19)21-5-1-2-6-21)20-11-14-7-15(12-20)9-16(8-14)13-20/h3-4,10,14-16,22H,1-2,5-9,11-13H2
InChIKeyLBTYLXQIABKJRU-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.46
Rot. Bonds2

About 4-(1-adamantyl)-2-pyrrolidin-1-ylphenol

4-(1-adamantyl)-2-pyrrolidin-1-ylphenol (PubChem CID 168514325) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-pyrrolidin-1-ylphenol.

Molecular Properties

Compound Name4-(1-adamantyl)-2-pyrrolidin-1-ylphenol
PubChem CID168514325
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name4-(1-adamantyl)-2-pyrrolidin-1-ylphenol
SMILESOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1N1CCCC1
InChIInChI=1S/C20H27NO/c22-19-4-3-17(10-18(19)21-5-1-2-6-21)20-11-14-7-15(12-20)9-16(8-14)13-20/h3-4,10,14-16,22H,1-2,5-9,11-13H2
InChIKeyLBTYLXQIABKJRU-UHFFFAOYSA-N
XLogP4.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-pyrrolidin-1-ylphenol?
The IUPAC name of 4-(1-adamantyl)-2-pyrrolidin-1-ylphenol (CID 168514325) is 4-(1-adamantyl)-2-pyrrolidin-1-ylphenol.
What is the SMILES notation for 4-(1-adamantyl)-2-pyrrolidin-1-ylphenol?
The canonical SMILES for 4-(1-adamantyl)-2-pyrrolidin-1-ylphenol is Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1N1CCCC1.
What is the InChIKey of 4-(1-adamantyl)-2-pyrrolidin-1-ylphenol?
The InChIKey is LBTYLXQIABKJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO/c22-19-4-3-17(10-18(19)21-5-1-2-6-21)20-11-14-7-15(12-20)9-16(8-14)13-20/h3-4,10,14-16,22H,1-2,5-9,11-13H2.
What are the key properties of 4-(1-adamantyl)-2-pyrrolidin-1-ylphenol?
4-(1-adamantyl)-2-pyrrolidin-1-ylphenol has a molecular weight of 297.44 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-pyrrolidin-1-ylphenol is sourced from PubChem (CID 168514325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).