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

C18H21NO3 — CID 42628134

IUPACmethyl (1R,5S)-3-(4-acetylphenyl)-8-methyl-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
InChIInChI=1S/C18H21NO3/c1-11(20)12-4-6-13(7-5-12)15-10-14-8-9-16(19(14)2)17(15)18(21)22-3/h4-7,14,16H,8-10H2,1-3H3/t14-,16+/m0/s1
InChIKeyGTDWTNAJUXLOMP-GOEBONIOSA-N
MW299.37 g/mol
LogP2.68
Rot. Bonds3

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

methyl (1R,5S)-3-(4-acetylphenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 42628134) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-acetylphenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID42628134
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-methyl-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
InChIInChI=1S/C18H21NO3/c1-11(20)12-4-6-13(7-5-12)15-10-14-8-9-16(19(14)2)17(15)18(21)22-3/h4-7,14,16H,8-10H2,1-3H3/t14-,16+/m0/s1
InChIKeyGTDWTNAJUXLOMP-GOEBONIOSA-N
XLogP2.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 42628134) is methyl (1R,5S)-3-(4-acetylphenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(4-acetylphenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-acetylphenyl)-8-methyl-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.
What is the InChIKey of methyl (1R,5S)-3-(4-acetylphenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is GTDWTNAJUXLOMP-GOEBONIOSA-N. The full InChI is InChI=1S/C18H21NO3/c1-11(20)12-4-6-13(7-5-12)15-10-14-8-9-16(19(14)2)17(15)18(21)22-3/h4-7,14,16H,8-10H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-acetylphenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-acetylphenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.68, 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-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 42628134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).