[(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate

C25H31NO3 — CID 3071148

IUPAC[(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate
SMILESCCCOC(C(=O)OC1CCC2CC[C@H]1N2C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NO3/c1-3-18-28-25(19-10-6-4-7-11-19,20-12-8-5-9-13-20)24(27)29-23-17-15-21-14-16-22(23)26(21)2/h4-13,21-23H,3,14-18H2,1-2H3/t21?,22-,23?/m1/s1
InChIKeyHKGIWDBWRYKYTC-OOMBGRCJSA-N
MW393.53 g/mol
LogP4.53
Rot. Bonds7

About [(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate

[(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate (PubChem CID 3071148) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is [(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate.

Molecular Properties

Compound Name[(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate
PubChem CID3071148
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name[(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate
SMILESCCCOC(C(=O)OC1CCC2CC[C@H]1N2C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H31NO3/c1-3-18-28-25(19-10-6-4-7-11-19,20-12-8-5-9-13-20)24(27)29-23-17-15-21-14-16-22(23)26(21)2/h4-13,21-23H,3,14-18H2,1-2H3/t21?,22-,23?/m1/s1
InChIKeyHKGIWDBWRYKYTC-OOMBGRCJSA-N
XLogP4.53
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate?
The IUPAC name of [(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate (CID 3071148) is [(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate.
What is the SMILES notation for [(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate?
The canonical SMILES for [(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate is CCCOC(C(=O)OC1CCC2CC[C@H]1N2C)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate?
The InChIKey is HKGIWDBWRYKYTC-OOMBGRCJSA-N. The full InChI is InChI=1S/C25H31NO3/c1-3-18-28-25(19-10-6-4-7-11-19,20-12-8-5-9-13-20)24(27)29-23-17-15-21-14-16-22(23)26(21)2/h4-13,21-23H,3,14-18H2,1-2H3/t21?,22-,23?/m1/s1.
What are the key properties of [(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate?
[(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate has a molecular weight of 393.53 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate is sourced from PubChem (CID 3071148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).