methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C21H26FNO5 — CID 110220652

IUPACmethyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCOC(=O)CC1(C(=O)OC)C(=O)CC2CCC1N2Cc1ccc(F)cc1
InChIInChI=1S/C21H26FNO5/c1-3-10-28-19(25)12-21(20(26)27-2)17-9-8-16(11-18(21)24)23(17)13-14-4-6-15(22)7-5-14/h4-7,16-17H,3,8-13H2,1-2H3
InChIKeyIXMLMCBAXDISNI-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.63
Rot. Bonds7

About methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 110220652) has the molecular formula C21H26FNO5 and a molecular weight of 391.44 g/mol. Its IUPAC name is methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID110220652
Molecular FormulaC21H26FNO5
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Namemethyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCOC(=O)CC1(C(=O)OC)C(=O)CC2CCC1N2Cc1ccc(F)cc1
InChIInChI=1S/C21H26FNO5/c1-3-10-28-19(25)12-21(20(26)27-2)17-9-8-16(11-18(21)24)23(17)13-14-4-6-15(22)7-5-14/h4-7,16-17H,3,8-13H2,1-2H3
InChIKeyIXMLMCBAXDISNI-UHFFFAOYSA-N
XLogP2.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 110220652) is methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is CCCOC(=O)CC1(C(=O)OC)C(=O)CC2CCC1N2Cc1ccc(F)cc1.
What is the InChIKey of methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is IXMLMCBAXDISNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FNO5/c1-3-10-28-19(25)12-21(20(26)27-2)17-9-8-16(11-18(21)24)23(17)13-14-4-6-15(22)7-5-14/h4-7,16-17H,3,8-13H2,1-2H3.
What are the key properties of methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 391.44 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 110220652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).