(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl benzoate

C16H21NO3 — CID 3834605

IUPAC(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl benzoate
SMILESCN1C2CCC1C(COC(=O)c1ccccc1)C(O)C2
InChIInChI=1S/C16H21NO3/c1-17-12-7-8-14(17)13(15(18)9-12)10-20-16(19)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3
InChIKeyTXIYBPZUJGKOLX-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.69
Rot. Bonds3

About (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl benzoate

(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl benzoate (PubChem CID 3834605) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl benzoate
PubChem CID3834605
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl benzoate
SMILESCN1C2CCC1C(COC(=O)c1ccccc1)C(O)C2
InChIInChI=1S/C16H21NO3/c1-17-12-7-8-14(17)13(15(18)9-12)10-20-16(19)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3
InChIKeyTXIYBPZUJGKOLX-UHFFFAOYSA-N
XLogP1.69
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl benzoate?
The IUPAC name of (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl benzoate (CID 3834605) is (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl benzoate.
What is the SMILES notation for (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl benzoate?
The canonical SMILES for (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl benzoate is CN1C2CCC1C(COC(=O)c1ccccc1)C(O)C2.
What is the InChIKey of (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl benzoate?
The InChIKey is TXIYBPZUJGKOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17-12-7-8-14(17)13(15(18)9-12)10-20-16(19)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3.
What are the key properties of (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl benzoate?
(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl benzoate has a molecular weight of 275.35 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)methyl benzoate is sourced from PubChem (CID 3834605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).