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

C24H30N2O4 — CID 25067634

IUPACmethyl (1R,5S)-3-(4-acetylphenyl)-8-(4-methylpiperidine-1-carbonyl)-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)N1CCC(C)CC1
InChIInChI=1S/C24H30N2O4/c1-15-10-12-25(13-11-15)24(29)26-19-8-9-21(26)22(23(28)30-3)20(14-19)18-6-4-17(5-7-18)16(2)27/h4-7,15,19,21H,8-14H2,1-3H3/t19-,21+/m0/s1
InChIKeyPHULLWZIHXYSNR-PZJWPPBQSA-N
MW410.51 g/mol
LogP3.90
Rot. Bonds3

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

methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067634) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067634
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-(4-methylpiperidine-1-carbonyl)-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)N1CCC(C)CC1
InChIInChI=1S/C24H30N2O4/c1-15-10-12-25(13-11-15)24(29)26-19-8-9-21(26)22(23(28)30-3)20(14-19)18-6-4-17(5-7-18)16(2)27/h4-7,15,19,21H,8-14H2,1-3H3/t19-,21+/m0/s1
InChIKeyPHULLWZIHXYSNR-PZJWPPBQSA-N
XLogP3.90
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

methyl (1R,5S)-3-phenyl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747322
(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-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067635
(1R,5S)-methyl 8-(2-acetamidoethylcarbamoyl)-3-(4-acetylphenyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067691
(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 3-(naphthalen-2-yl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067753
(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-cyanophenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143936
methyl (1R,5S)-3-(3-fluoro-4-phenylphenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143862
methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747327
(1R,5S)-methyl 3-(4-acetylphenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 42628134
methyl (1R,5S)-8-(cyclopropylmethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747228

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067634) is methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-methylpiperidine-1-carbonyl)-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)N1CCC(C)CC1.
What is the InChIKey of methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is PHULLWZIHXYSNR-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-15-10-12-25(13-11-15)24(29)26-19-8-9-21(26)22(23(28)30-3)20(14-19)18-6-4-17(5-7-18)16(2)27/h4-7,15,19,21H,8-14H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(4-acetylphenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).