methyl (2R,3S)-3-(4-fluorobenzoyl)oxy-8-(5-oxo-5-phenylmethoxypentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C28H32FNO6 — CID 130356638

IUPACmethyl (2R,3S)-3-(4-fluorobenzoyl)oxy-8-(5-oxo-5-phenylmethoxypentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(F)cc1)N2CCCCC(=O)OCc1ccccc1
InChIInChI=1S/C28H32FNO6/c1-34-28(33)26-23-15-14-22(17-24(26)36-27(32)20-10-12-21(29)13-11-20)30(23)16-6-5-9-25(31)35-18-19-7-3-2-4-8-19/h2-4,7-8,10-13,22-24,26H,5-6,9,14-18H2,1H3/t22?,23?,24-,26+/m0/s1
InChIKeyFRSOFMGLZJESLR-MSFZINSQSA-N
MW497.56 g/mol
LogP4.29
Rot. Bonds10

About methyl (2R,3S)-3-(4-fluorobenzoyl)oxy-8-(5-oxo-5-phenylmethoxypentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (2R,3S)-3-(4-fluorobenzoyl)oxy-8-(5-oxo-5-phenylmethoxypentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 130356638) has the molecular formula C28H32FNO6 and a molecular weight of 497.56 g/mol. Its IUPAC name is methyl (2R,3S)-3-(4-fluorobenzoyl)oxy-8-(5-oxo-5-phenylmethoxypentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(4-fluorobenzoyl)oxy-8-(5-oxo-5-phenylmethoxypentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID130356638
Molecular FormulaC28H32FNO6
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Namemethyl (2R,3S)-3-(4-fluorobenzoyl)oxy-8-(5-oxo-5-phenylmethoxypentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(F)cc1)N2CCCCC(=O)OCc1ccccc1
InChIInChI=1S/C28H32FNO6/c1-34-28(33)26-23-15-14-22(17-24(26)36-27(32)20-10-12-21(29)13-11-20)30(23)16-6-5-9-25(31)35-18-19-7-3-2-4-8-19/h2-4,7-8,10-13,22-24,26H,5-6,9,14-18H2,1H3/t22?,23?,24-,26+/m0/s1
InChIKeyFRSOFMGLZJESLR-MSFZINSQSA-N
XLogP4.29
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethanol;methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69027756
methyl (2R,3S)-3-benzoyloxy-8-prop-2-ynyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 130352578
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
2-amino-2-methylpropan-1-ol;methyl (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 174952043
methyl 3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;sulfuric acid
CID 67574114
methyl 3-benzoyloxy-8-(deuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 54559878
methyl (1R,2S,3S,5S)-3-benzoyloxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 171381176
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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(4-fluorobenzoyl)oxy-8-(5-oxo-5-phenylmethoxypentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-(4-fluorobenzoyl)oxy-8-(5-oxo-5-phenylmethoxypentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 130356638) is methyl (2R,3S)-3-(4-fluorobenzoyl)oxy-8-(5-oxo-5-phenylmethoxypentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-(4-fluorobenzoyl)oxy-8-(5-oxo-5-phenylmethoxypentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-(4-fluorobenzoyl)oxy-8-(5-oxo-5-phenylmethoxypentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(F)cc1)N2CCCCC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R,3S)-3-(4-fluorobenzoyl)oxy-8-(5-oxo-5-phenylmethoxypentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is FRSOFMGLZJESLR-MSFZINSQSA-N. The full InChI is InChI=1S/C28H32FNO6/c1-34-28(33)26-23-15-14-22(17-24(26)36-27(32)20-10-12-21(29)13-11-20)30(23)16-6-5-9-25(31)35-18-19-7-3-2-4-8-19/h2-4,7-8,10-13,22-24,26H,5-6,9,14-18H2,1H3/t22?,23?,24-,26+/m0/s1.
What are the key properties of methyl (2R,3S)-3-(4-fluorobenzoyl)oxy-8-(5-oxo-5-phenylmethoxypentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (2R,3S)-3-(4-fluorobenzoyl)oxy-8-(5-oxo-5-phenylmethoxypentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 497.56 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(4-fluorobenzoyl)oxy-8-(5-oxo-5-phenylmethoxypentyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 130356638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).