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

C22H27N3O5 — CID 25067691

IUPACmethyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O
InChIInChI=1S/C22H27N3O5/c1-13(26)15-4-6-16(7-5-15)18-12-17-8-9-19(20(18)21(28)30-3)25(17)22(29)24-11-10-23-14(2)27/h4-7,17,19H,8-12H2,1-3H3,(H,23,27)(H,24,29)/t17-,19+/m0/s1
InChIKeyUBRNTICVSUNKPS-PKOBYXMFSA-N
MW413.47 g/mol
LogP1.90
Rot. Bonds6

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

methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067691) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067691
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Namemethyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O
InChIInChI=1S/C22H27N3O5/c1-13(26)15-4-6-16(7-5-15)18-12-17-8-9-19(20(18)21(28)30-3)25(17)22(29)24-11-10-23-14(2)27/h4-7,17,19H,8-12H2,1-3H3,(H,23,27)(H,24,29)/t17-,19+/m0/s1
InChIKeyUBRNTICVSUNKPS-PKOBYXMFSA-N
XLogP1.90
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-methyl 3-(2,4-difluorophenyl)-8-(3-isopropoxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067582
(1R,5S)-methyl 3-(4-acetylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067633
(1R,5S)-methyl 3-(4-acetylphenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067634
(1R,5S)-methyl 3-(4-acetylphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067635
(1R,5S)-methyl 3-(4-acetylphenyl)-8-(4-(trifluoromethyl)benzylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067693
(1R,5S)-methyl 8-(2-acetamidoethylcarbamoyl)-3-(2,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068093
(1R,5S)-methyl 3-(4-acetylphenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068217
methyl (1R,5S)-3-(3-fluoro-4-phenylphenyl)-8-(2-methoxyethylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143853
methyl (1R,5S)-8-(cyclopropylcarbamoyl)-3-(3-fluoro-4-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143858
methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-(3-fluoro-4-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143859
methyl (1R,5S)-3-(3-fluoro-4-phenylphenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143860
methyl (1R,5S)-8-(cyclohexylcarbamoyl)-3-(3-fluoro-4-phenylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143865

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067691) is methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(C(C)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O.
What is the InChIKey of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is UBRNTICVSUNKPS-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-13(26)15-4-6-16(7-5-15)18-12-17-8-9-19(20(18)21(28)30-3)25(17)22(29)24-11-10-23-14(2)27/h4-7,17,19H,8-12H2,1-3H3,(H,23,27)(H,24,29)/t17-,19+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-(4-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).