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

C25H26F2N2O5 — CID 25067636

IUPACmethyl (1R,5S)-3-(2,4-difluorophenyl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-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)NCCOc1ccc(OC)cc1
InChIInChI=1S/C25H26F2N2O5/c1-32-17-5-7-18(8-6-17)34-12-11-28-25(31)29-16-4-10-22(29)23(24(30)33-2)20(14-16)19-9-3-15(26)13-21(19)27/h3,5-9,13,16,22H,4,10-12,14H2,1-2H3,(H,28,31)/t16-,22+/m0/s1
InChIKeySPMMKNPHUCCUKL-KSFYIVLOSA-N
MW472.49 g/mol
LogP3.93
Rot. Bonds7

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

methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067636) has the molecular formula C25H26F2N2O5 and a molecular weight of 472.49 g/mol. Its IUPAC name is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067636
Molecular FormulaC25H26F2N2O5
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Namemethyl (1R,5S)-3-(2,4-difluorophenyl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-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)NCCOc1ccc(OC)cc1
InChIInChI=1S/C25H26F2N2O5/c1-32-17-5-7-18(8-6-17)34-12-11-28-25(31)29-16-4-10-22(29)23(24(30)33-2)20(14-16)19-9-3-15(26)13-21(19)27/h3,5-9,13,16,22H,4,10-12,14H2,1-2H3,(H,28,31)/t16-,22+/m0/s1
InChIKeySPMMKNPHUCCUKL-KSFYIVLOSA-N
XLogP3.93
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

Methyl 4-(2,4-dimethylphenyl)-6-[(4-fluorophenoxy)methyl]-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2980651
(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-(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 3-(2,4-difluorophenyl)-8-(2-phenoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068097
(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-(2-(benzyloxy)-4-fluorophenyl)-8-(cyclopropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068384
(1R,5S)-methyl 3-(4-chloro-3-(trifluoromethyl)phenyl)-8-(2-(2-chlorophenoxy)ethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068490
(1R,5S)-methyl 3-(4-chloro-3-(trifluoromethyl)phenyl)-8-(2-(4-methoxyphenoxy)ethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068491
methyl (1R,5S)-8-(2-methoxyethylcarbamoyl)-3-[4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143877

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067636) is methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-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-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-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)NCCOc1ccc(OC)cc1.
What is the InChIKey of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is SPMMKNPHUCCUKL-KSFYIVLOSA-N. The full InChI is InChI=1S/C25H26F2N2O5/c1-32-17-5-7-18(8-6-17)34-12-11-28-25(31)29-16-4-10-22(29)23(24(30)33-2)20(14-16)19-9-3-15(26)13-21(19)27/h3,5-9,13,16,22H,4,10-12,14H2,1-2H3,(H,28,31)/t16-,22+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 472.49 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(2,4-difluorophenyl)-8-[2-(4-methoxyphenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).