methyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

C26H26F3NO6 — CID 10815417

IUPACmethyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H26F3NO6/c1-34-23(32)21-19-14-13-18(15-20(21)36-22(31)16-9-5-3-6-10-16)30(19)24(33)25(35-2,26(27,28)29)17-11-7-4-8-12-17/h3-12,18-21H,13-15H2,1-2H3/t18-,19+,20-,21+,25+/m0/s1
InChIKeyKOESKFPRDYYNCS-PNZHCHNOSA-N
MW505.49 g/mol
LogP3.87
Rot. Bonds6

About methyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 10815417) has the molecular formula C26H26F3NO6 and a molecular weight of 505.49 g/mol. Its IUPAC name is methyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID10815417
Molecular FormulaC26H26F3NO6
Molecular Weight505.49 g/mol
Exact Mass505.17
IUPAC Namemethyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H26F3NO6/c1-34-23(32)21-19-14-13-18(15-20(21)36-22(31)16-9-5-3-6-10-16)30(19)24(33)25(35-2,26(27,28)29)17-11-7-4-8-12-17/h3-12,18-21H,13-15H2,1-2H3/t18-,19+,20-,21+,25+/m0/s1
InChIKeyKOESKFPRDYYNCS-PNZHCHNOSA-N
XLogP3.87
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644005
methyl (3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 5315982
CID 87317016
CID 87317016
cobalt;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69019997
(2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;methyl (2R,3S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienecarbonyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 159379314
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 171381176
methyl 3-benzoyloxy-8-(deuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 54559878
ethanol;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69027756
methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid
CID 67574114
2-amino-2-methylpropan-1-ol;methyl (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 174952043
methyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 130352578
(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-3,3,3-trifluoro-2-methoxy-2-phenylpropan-1-one
CID 10806236

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 10815417) is methyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)[C@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is KOESKFPRDYYNCS-PNZHCHNOSA-N. The full InChI is InChI=1S/C26H26F3NO6/c1-34-23(32)21-19-14-13-18(15-20(21)36-22(31)16-9-5-3-6-10-16)30(19)24(33)25(35-2,26(27,28)29)17-11-7-4-8-12-17/h3-12,18-21H,13-15H2,1-2H3/t18-,19+,20-,21+,25+/m0/s1.
What are the key properties of methyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 505.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,3S,5S)-3-benzoyloxy-8-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 10815417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).