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

C22H26N2O4 — CID 25068217

IUPACmethyl (1R,5S)-3-(4-acetylphenyl)-8-(pyrrolidine-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)N1CCCC1
InChIInChI=1S/C22H26N2O4/c1-14(25)15-5-7-16(8-6-15)18-13-17-9-10-19(20(18)21(26)28-2)24(17)22(27)23-11-3-4-12-23/h5-8,17,19H,3-4,9-13H2,1-2H3/t17-,19+/m0/s1
InChIKeyXBAGHGQETJVSOS-PKOBYXMFSA-N
MW382.46 g/mol
LogP3.27
Rot. Bonds3

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

methyl (1R,5S)-3-(4-acetylphenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068217) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-acetylphenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068217
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-(pyrrolidine-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)N1CCCC1
InChIInChI=1S/C22H26N2O4/c1-14(25)15-5-7-16(8-6-15)18-13-17-9-10-19(20(18)21(26)28-2)24(17)22(27)23-11-3-4-12-23/h5-8,17,19H,3-4,9-13H2,1-2H3/t17-,19+/m0/s1
InChIKeyXBAGHGQETJVSOS-PKOBYXMFSA-N
XLogP3.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5S)-3-(4-acetylphenyl)-8-(pyrrolidine-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-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-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068271
(1R,5S)-methyl 3-(3-chlorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 42628158
methyl (1R,5S)-3-(3-cyanophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143926
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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068217) is methyl (1R,5S)-3-(4-acetylphenyl)-8-(pyrrolidine-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-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-acetylphenyl)-8-(pyrrolidine-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)N1CCCC1.
What is the InChIKey of methyl (1R,5S)-3-(4-acetylphenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is XBAGHGQETJVSOS-PKOBYXMFSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14(25)15-5-7-16(8-6-15)18-13-17-9-10-19(20(18)21(26)28-2)24(17)22(27)23-11-3-4-12-23/h5-8,17,19H,3-4,9-13H2,1-2H3/t17-,19+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-acetylphenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-acetylphenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.27, 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-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).