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

C22H29FN2O4 — CID 98070701

IUPACmethyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-2-(2-morpholin-4-ylethyl)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@]1(CCN2CCOCC2)C(=O)C[C@H]2CC[C@H]1N2Cc1ccc(F)cc1
InChIInChI=1S/C22H29FN2O4/c1-28-21(27)22(8-9-24-10-12-29-13-11-24)19-7-6-18(14-20(22)26)25(19)15-16-2-4-17(23)5-3-16/h2-5,18-19H,6-15H2,1H3/t18-,19-,22-/m1/s1
InChIKeyPLUCSWSEINOFSF-WOIUINJBSA-N
MW404.48 g/mol
LogP2.01
Rot. Bonds6

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

methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-2-(2-morpholin-4-ylethyl)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 98070701) has the molecular formula C22H29FN2O4 and a molecular weight of 404.48 g/mol. Its IUPAC name is methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-2-(2-morpholin-4-ylethyl)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-2-(2-morpholin-4-ylethyl)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID98070701
Molecular FormulaC22H29FN2O4
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Namemethyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-2-(2-morpholin-4-ylethyl)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@]1(CCN2CCOCC2)C(=O)C[C@H]2CC[C@H]1N2Cc1ccc(F)cc1
InChIInChI=1S/C22H29FN2O4/c1-28-21(27)22(8-9-24-10-12-29-13-11-24)19-7-6-18(14-20(22)26)25(19)15-16-2-4-17(23)5-3-16/h2-5,18-19H,6-15H2,1H3/t18-,19-,22-/m1/s1
InChIKeyPLUCSWSEINOFSF-WOIUINJBSA-N
XLogP2.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.01
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]-2-(2-morpholin-4-ylethyl)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

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 2-[2-(dimethylamino)-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 110220649
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]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98070804
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 (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
4-[[(1R,3S,5R,7S,8S,9R)-2,6-bis[(4-fluorophenyl)methyl]-10,10,12,12-tetramethyl-9-(morpholin-4-ylmethyl)-2,6-diazatetracyclo[5.3.1.15,8.03,9]dodecan-8-yl]methyl]morpholine
CID 57333308
4-[2-(4-fluorophenyl)ethyl]morpholine
CID 100965302
(3S)-1-[(4-fluorophenyl)methyl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 38103352

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-2-(2-morpholin-4-ylethyl)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of 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) is methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-2-(2-morpholin-4-ylethyl)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-2-(2-morpholin-4-ylethyl)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-2-(2-morpholin-4-ylethyl)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@]1(CCN2CCOCC2)C(=O)C[C@H]2CC[C@H]1N2Cc1ccc(F)cc1.
What is the InChIKey of methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-2-(2-morpholin-4-ylethyl)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is PLUCSWSEINOFSF-WOIUINJBSA-N. The full InChI is InChI=1S/C22H29FN2O4/c1-28-21(27)22(8-9-24-10-12-29-13-11-24)19-7-6-18(14-20(22)26)25(19)15-16-2-4-17(23)5-3-16/h2-5,18-19H,6-15H2,1H3/t18-,19-,22-/m1/s1.
What are the key properties of methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-2-(2-morpholin-4-ylethyl)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-2-(2-morpholin-4-ylethyl)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 404.48 g/mol, XLogP of 2.01, 6 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]-2-(2-morpholin-4-ylethyl)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 98070701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).