[(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate

C18H23NO4 — CID 71525192

IUPAC[(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
SMILESCC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)Cc3ccccc3)C[C@@H]1N2C
InChIInChI=1S/C18H23NO4/c1-12(20)22-17-10-14-9-15(11-16(17)19(14)2)23-18(21)8-13-6-4-3-5-7-13/h3-7,14-17H,8-11H2,1-2H3/t14-,15-,16+,17-/m1/s1
InChIKeyPQJZUIOEFRGPGF-WCXIOVBPSA-N
MW317.38 g/mol
LogP1.94
Rot. Bonds4

About [(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate

[(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate (PubChem CID 71525192) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is [(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate.

Molecular Properties

Compound Name[(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
PubChem CID71525192
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name[(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
SMILESCC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)Cc3ccccc3)C[C@@H]1N2C
InChIInChI=1S/C18H23NO4/c1-12(20)22-17-10-14-9-15(11-16(17)19(14)2)23-18(21)8-13-6-4-3-5-7-13/h3-7,14-17H,8-11H2,1-2H3/t14-,15-,16+,17-/m1/s1
InChIKeyPQJZUIOEFRGPGF-WCXIOVBPSA-N
XLogP1.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate with MolForge

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Related Compounds

[(1S,5S)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
CID 91750089
[(3S,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 90973555
[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-phenylprop-2-enoate
CID 14413726
[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] octanoate
CID 141021140
[(1S,3S,5R,6S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] decanoate
CID 141021154
[(1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
CID 10061357
[(1R,3R,5R,6S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] acetate
CID 124928936
[(1S,3S,5R,6S)-3-[2-(3-hydroxyphenyl)acetyl]oxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 11038529
cyclopropyl 2-phenylacetate
CID 135066962
(1-methylpyrrolidin-3-yl) 2-phenylacetate
CID 11127780
[(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102304353
[(1S,3S,5R,6S)-8-methyl-3-(3-methylbutanoyloxy)-8-azabicyclo[3.2.1]octan-6-yl] 4-aminobenzoate
CID 131842498

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate?
The IUPAC name of [(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate (CID 71525192) is [(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate.
What is the SMILES notation for [(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate?
The canonical SMILES for [(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate is CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)Cc3ccccc3)C[C@@H]1N2C.
What is the InChIKey of [(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate?
The InChIKey is PQJZUIOEFRGPGF-WCXIOVBPSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12(20)22-17-10-14-9-15(11-16(17)19(14)2)23-18(21)8-13-6-4-3-5-7-13/h3-7,14-17H,8-11H2,1-2H3/t14-,15-,16+,17-/m1/s1.
What are the key properties of [(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate?
[(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate has a molecular weight of 317.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate is sourced from PubChem (CID 71525192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).