[(1S)-1-[(1R,2S,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-2-yl]ethyl] 2-acetyloxybenzoate

C25H27NO6 — CID 163941795

IUPAC[(1S)-1-[(1R,2S,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-2-yl]ethyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)O[C@@H](C)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2
InChIInChI=1S/C25H27NO6/c1-15(30-25(29)19-10-6-7-11-21(19)31-16(2)27)23-20-13-12-18(26-20)14-22(23)32-24(28)17-8-4-3-5-9-17/h3-11,15,18,20,22-23,26H,12-14H2,1-2H3/t15-,18-,20+,22-,23+/m0/s1
InChIKeyRRQCHBSCXGQYOW-UEXPFJTQSA-N
MW437.49 g/mol
LogP3.52
Rot. Bonds6

About [(1S)-1-[(1R,2S,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-2-yl]ethyl] 2-acetyloxybenzoate

[(1S)-1-[(1R,2S,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-2-yl]ethyl] 2-acetyloxybenzoate (PubChem CID 163941795) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is [(1S)-1-[(1R,2S,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-2-yl]ethyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[(1S)-1-[(1R,2S,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-2-yl]ethyl] 2-acetyloxybenzoate
PubChem CID163941795
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name[(1S)-1-[(1R,2S,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-2-yl]ethyl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)O[C@@H](C)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2
InChIInChI=1S/C25H27NO6/c1-15(30-25(29)19-10-6-7-11-21(19)31-16(2)27)23-20-13-12-18(26-20)14-22(23)32-24(28)17-8-4-3-5-9-17/h3-11,15,18,20,22-23,26H,12-14H2,1-2H3/t15-,18-,20+,22-,23+/m0/s1
InChIKeyRRQCHBSCXGQYOW-UEXPFJTQSA-N
XLogP3.52
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R,2S,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-2-yl]ethyl] 2-acetyloxybenzoate?
The IUPAC name of [(1S)-1-[(1R,2S,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-2-yl]ethyl] 2-acetyloxybenzoate (CID 163941795) is [(1S)-1-[(1R,2S,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-2-yl]ethyl] 2-acetyloxybenzoate.
What is the SMILES notation for [(1S)-1-[(1R,2S,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-2-yl]ethyl] 2-acetyloxybenzoate?
The canonical SMILES for [(1S)-1-[(1R,2S,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-2-yl]ethyl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)O[C@@H](C)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2.
What is the InChIKey of [(1S)-1-[(1R,2S,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-2-yl]ethyl] 2-acetyloxybenzoate?
The InChIKey is RRQCHBSCXGQYOW-UEXPFJTQSA-N. The full InChI is InChI=1S/C25H27NO6/c1-15(30-25(29)19-10-6-7-11-21(19)31-16(2)27)23-20-13-12-18(26-20)14-22(23)32-24(28)17-8-4-3-5-9-17/h3-11,15,18,20,22-23,26H,12-14H2,1-2H3/t15-,18-,20+,22-,23+/m0/s1.
What are the key properties of [(1S)-1-[(1R,2S,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-2-yl]ethyl] 2-acetyloxybenzoate?
[(1S)-1-[(1R,2S,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-2-yl]ethyl] 2-acetyloxybenzoate has a molecular weight of 437.49 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1R,2S,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-2-yl]ethyl] 2-acetyloxybenzoate is sourced from PubChem (CID 163941795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).