[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate

C16H21NO3 — CID 5282593

IUPAC[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2
InChIInChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14?,15?
InChIKeyZTVIKZXZYLEVOL-DGKWVBSXSA-N
MW275.35 g/mol
LogP1.89
Rot. Bonds3

About [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate

[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate (PubChem CID 5282593) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate
PubChem CID5282593
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate
SMILESCN1[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2
InChIInChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14?,15?
InChIKeyZTVIKZXZYLEVOL-DGKWVBSXSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate?
The IUPAC name of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate (CID 5282593) is [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate is CN1[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2.
What is the InChIKey of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate?
The InChIKey is ZTVIKZXZYLEVOL-DGKWVBSXSA-N. The full InChI is InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14?,15?.
What are the key properties of [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate?
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate has a molecular weight of 275.35 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate is sourced from PubChem (CID 5282593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).