(2-hydroxy-1-phenylethyl) 8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate

C17H23NO3 — CID 24867681

IUPAC(2-hydroxy-1-phenylethyl) 8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCN1C2CCC1CC(C(=O)OC(CO)c1ccccc1)C2
InChIInChI=1S/C17H23NO3/c1-18-14-7-8-15(18)10-13(9-14)17(20)21-16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
InChIKeyYUQDHODIJULBAQ-UHFFFAOYSA-N
MW289.37 g/mol
LogP2.14
Rot. Bonds4

About (2-hydroxy-1-phenylethyl) 8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate

(2-hydroxy-1-phenylethyl) 8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 24867681) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (2-hydroxy-1-phenylethyl) 8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Name(2-hydroxy-1-phenylethyl) 8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID24867681
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(2-hydroxy-1-phenylethyl) 8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCN1C2CCC1CC(C(=O)OC(CO)c1ccccc1)C2
InChIInChI=1S/C17H23NO3/c1-18-14-7-8-15(18)10-13(9-14)17(20)21-16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
InChIKeyYUQDHODIJULBAQ-UHFFFAOYSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-1-phenylethyl) 8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of (2-hydroxy-1-phenylethyl) 8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 24867681) is (2-hydroxy-1-phenylethyl) 8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for (2-hydroxy-1-phenylethyl) 8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for (2-hydroxy-1-phenylethyl) 8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate is CN1C2CCC1CC(C(=O)OC(CO)c1ccccc1)C2.
What is the InChIKey of (2-hydroxy-1-phenylethyl) 8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is YUQDHODIJULBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-18-14-7-8-15(18)10-13(9-14)17(20)21-16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3.
What are the key properties of (2-hydroxy-1-phenylethyl) 8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate?
(2-hydroxy-1-phenylethyl) 8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 289.37 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-1-phenylethyl) 8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 24867681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).