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

C23H28N2O4 — CID 25067633

IUPACmethyl (1R,5S)-3-(4-acetylphenyl)-8-(piperidine-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)N1CCCCC1
InChIInChI=1S/C23H28N2O4/c1-15(26)16-6-8-17(9-7-16)19-14-18-10-11-20(21(19)22(27)29-2)25(18)23(28)24-12-4-3-5-13-24/h6-9,18,20H,3-5,10-14H2,1-2H3/t18-,20+/m0/s1
InChIKeyMONTYPHAKKTKLG-AZUAARDMSA-N
MW396.49 g/mol
LogP3.66
Rot. Bonds3

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

methyl (1R,5S)-3-(4-acetylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25067633) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-acetylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25067633
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-(piperidine-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)N1CCCCC1
InChIInChI=1S/C23H28N2O4/c1-15(26)16-6-8-17(9-7-16)19-14-18-10-11-20(21(19)22(27)29-2)25(18)23(28)24-12-4-3-5-13-24/h6-9,18,20H,3-5,10-14H2,1-2H3/t18-,20+/m0/s1
InChIKeyMONTYPHAKKTKLG-AZUAARDMSA-N
XLogP3.66
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5S)-3-(4-acetylphenyl)-8-(piperidine-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-(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 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-fluoro-4-phenylphenyl)-8-(propylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143860
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-cyanophenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143939
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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25067633) is methyl (1R,5S)-3-(4-acetylphenyl)-8-(piperidine-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-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-acetylphenyl)-8-(piperidine-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)N1CCCCC1.
What is the InChIKey of methyl (1R,5S)-3-(4-acetylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is MONTYPHAKKTKLG-AZUAARDMSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15(26)16-6-8-17(9-7-16)19-14-18-10-11-20(21(19)22(27)29-2)25(18)23(28)24-12-4-3-5-13-24/h6-9,18,20H,3-5,10-14H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-acetylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-acetylphenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.66, 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-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25067633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).