[(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate

C16H21NO3 — CID 92858858

IUPAC[(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate
SMILESC[C@@H](CN1C[C@H]2CC[C@@H](C1)O2)OC(=O)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-12(19-16(18)13-5-3-2-4-6-13)9-17-10-14-7-8-15(11-17)20-14/h2-6,12,14-15H,7-11H2,1H3/t12-,14-,15+/m0/s1
InChIKeyUFMKUPZQURDUHA-AEGPPILISA-N
MW275.35 g/mol
LogP2.10
Rot. Bonds4

About [(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate

[(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate (PubChem CID 92858858) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate
PubChem CID92858858
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate
SMILESC[C@@H](CN1C[C@H]2CC[C@@H](C1)O2)OC(=O)c1ccccc1
InChIInChI=1S/C16H21NO3/c1-12(19-16(18)13-5-3-2-4-6-13)9-17-10-14-7-8-15(11-17)20-14/h2-6,12,14-15H,7-11H2,1H3/t12-,14-,15+/m0/s1
InChIKeyUFMKUPZQURDUHA-AEGPPILISA-N
XLogP2.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate?
The IUPAC name of [(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate (CID 92858858) is [(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate.
What is the SMILES notation for [(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate?
The canonical SMILES for [(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate is C[C@@H](CN1C[C@H]2CC[C@@H](C1)O2)OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate?
The InChIKey is UFMKUPZQURDUHA-AEGPPILISA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(19-16(18)13-5-3-2-4-6-13)9-17-10-14-7-8-15(11-17)20-14/h2-6,12,14-15H,7-11H2,1H3/t12-,14-,15+/m0/s1.
What are the key properties of [(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate?
[(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate has a molecular weight of 275.35 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate is sourced from PubChem (CID 92858858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).