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

C26H27ClN2O5 — CID 25068269

IUPACmethyl (1R,5S)-3-(4-acetylphenyl)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-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)NCCOc1ccccc1Cl
InChIInChI=1S/C26H27ClN2O5/c1-16(30)17-7-9-18(10-8-17)20-15-19-11-12-22(24(20)25(31)33-2)29(19)26(32)28-13-14-34-23-6-4-3-5-21(23)27/h3-10,19,22H,11-15H2,1-2H3,(H,28,32)/t19-,22+/m0/s1
InChIKeyWVFZLVSUZLICSZ-SIKLNZKXSA-N
MW482.96 g/mol
LogP4.49
Rot. Bonds7

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

methyl (1R,5S)-3-(4-acetylphenyl)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068269) has the molecular formula C26H27ClN2O5 and a molecular weight of 482.96 g/mol. Its IUPAC name is methyl (1R,5S)-3-(4-acetylphenyl)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID25068269
Molecular FormulaC26H27ClN2O5
Molecular Weight482.96 g/mol
Exact Mass482.16
IUPAC Namemethyl (1R,5S)-3-(4-acetylphenyl)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-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)NCCOc1ccccc1Cl
InChIInChI=1S/C26H27ClN2O5/c1-16(30)17-7-9-18(10-8-17)20-15-19-11-12-22(24(20)25(31)33-2)29(19)26(32)28-13-14-34-23-6-4-3-5-21(23)27/h3-10,19,22H,11-15H2,1-2H3,(H,28,32)/t19-,22+/m0/s1
InChIKeyWVFZLVSUZLICSZ-SIKLNZKXSA-N
XLogP4.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.96
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-3-(4-acetylphenyl)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068269) is methyl (1R,5S)-3-(4-acetylphenyl)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-3-(4-acetylphenyl)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-3-(4-acetylphenyl)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-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)NCCOc1ccccc1Cl.
What is the InChIKey of methyl (1R,5S)-3-(4-acetylphenyl)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is WVFZLVSUZLICSZ-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H27ClN2O5/c1-16(30)17-7-9-18(10-8-17)20-15-19-11-12-22(24(20)25(31)33-2)29(19)26(32)28-13-14-34-23-6-4-3-5-21(23)27/h3-10,19,22H,11-15H2,1-2H3,(H,28,32)/t19-,22+/m0/s1.
What are the key properties of methyl (1R,5S)-3-(4-acetylphenyl)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-3-(4-acetylphenyl)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 482.96 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-3-(4-acetylphenyl)-8-[2-(2-chlorophenoxy)ethylcarbamoyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).