methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

C24H24F2N2O4 — CID 25068097

IUPACmethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1
InChIInChI=1S/C24H24F2N2O4/c1-31-23(29)22-19(18-9-7-15(25)13-20(18)26)14-16-8-10-21(22)28(16)24(30)27-11-12-32-17-5-3-2-4-6-17/h2-7,9,13,16,21H,8,10-12,14H2,1H3,(H,27,30)/t16-,21+/m0/s1
InChIKeyXTXPWOGJPCFOBD-HRAATJIYSA-N
MW442.46 g/mol
LogP3.92
Rot. Bonds6

About methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068097) has the molecular formula C24H24F2N2O4 and a molecular weight of 442.46 g/mol. Its IUPAC name is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068097
Molecular FormulaC24H24F2N2O4
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1
InChIInChI=1S/C24H24F2N2O4/c1-31-23(29)22-19(18-9-7-15(25)13-20(18)26)14-16-8-10-21(22)28(16)24(30)27-11-12-32-17-5-3-2-4-6-17/h2-7,9,13,16,21H,8,10-12,14H2,1H3,(H,27,30)/t16-,21+/m0/s1
InChIKeyXTXPWOGJPCFOBD-HRAATJIYSA-N
XLogP3.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 4-(2,4-dimethylphenyl)-6-[(4-fluorophenoxy)methyl]-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2980651
(1R,5S)-methyl 3-(2,4-difluorophenyl)-8-(2-(4-methoxyphenoxy)ethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067636
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067859
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067860
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067909
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(3-isopropoxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067912
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(4-fluorobenzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067969
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(2-(2-chlorophenoxy)ethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067972
(1R,5S)-methyl 8-(2-(2-chlorophenoxy)ethylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068164
(1R,5S)-methyl 3-(4-acetylphenyl)-8-(2-(2-chlorophenoxy)ethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068269
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(cyclopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068384
(1R,5S)-methyl 3-(2-(benzyloxy)-4-fluorophenyl)-8-(2,3-dihydro-1H-inden-2-ylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068388

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068097) is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(F)cc2F)C[C@@H]2CC[C@H]1N2C(=O)NCCOc1ccccc1.
What is the InChIKey of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is XTXPWOGJPCFOBD-HRAATJIYSA-N. The full InChI is InChI=1S/C24H24F2N2O4/c1-31-23(29)22-19(18-9-7-15(25)13-20(18)26)14-16-8-10-21(22)28(16)24(30)27-11-12-32-17-5-3-2-4-6-17/h2-7,9,13,16,21H,8,10-12,14H2,1H3,(H,27,30)/t16-,21+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 442.46 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).