methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

C21H26FNO5 — CID 98070804

IUPACmethyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCOC(=O)C[C@]1(C(=O)OC)C(=O)C[C@H]2CC[C@H]1N2Cc1ccc(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/t16-,17-,21-/m1/s1
InChIKeyIXMLMCBAXDISNI-CBGDNZLLSA-N
MW391.44 g/mol
LogP2.63
Rot. Bonds7

About methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 98070804) has the molecular formula C21H26FNO5 and a molecular weight of 391.44 g/mol. Its IUPAC name is methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID98070804
Molecular FormulaC21H26FNO5
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Namemethyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCOC(=O)C[C@]1(C(=O)OC)C(=O)C[C@H]2CC[C@H]1N2Cc1ccc(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/t16-,17-,21-/m1/s1
InChIKeyIXMLMCBAXDISNI-CBGDNZLLSA-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'}

Analyze methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 110220652
methyl (1S,2S,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 95801219
methyl 2-[2-(dimethylamino)-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 110220649
methyl (1S,2S,5R)-8-benzyl-2-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 95801145
methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 110220624
methyl (1R,2S,5R)-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 124788577
methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-2-(2-morpholin-4-ylethyl)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98070701
methyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 95801212
methyl (1R,2S,5R)-8-benzyl-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 124789663
methyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98070805
ethyl (1R,2R,4S)-2-ethyl-7-[[4-(2-hydroxyethoxy)phenyl]methyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 146044843
methyl 2-[(2R)-1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 29231924

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 98070804) is methyl (1R,2R,5R)-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 (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is CCCOC(=O)C[C@]1(C(=O)OC)C(=O)C[C@H]2CC[C@H]1N2Cc1ccc(F)cc1.
What is the InChIKey of methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is IXMLMCBAXDISNI-CBGDNZLLSA-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/t16-,17-,21-/m1/s1.
What are the key properties of methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2R,5R)-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 (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 98070804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).