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

C20H25N3O4 — CID 24747323

IUPACmethyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O
InChIInChI=1S/C20H25N3O4/c1-13(24)21-10-11-22-20(26)23-15-8-9-17(23)18(19(25)27-2)16(12-15)14-6-4-3-5-7-14/h3-7,15,17H,8-12H2,1-2H3,(H,21,24)(H,22,26)/t15-,17+/m0/s1
InChIKeyQDJVKQNLGWTGTE-DOTOQJQBSA-N
MW371.44 g/mol
LogP1.70
Rot. Bonds5

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

methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 24747323) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID24747323
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Namemethyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O
InChIInChI=1S/C20H25N3O4/c1-13(24)21-10-11-22-20(26)23-15-8-9-17(23)18(19(25)27-2)16(12-15)14-6-4-3-5-7-14/h3-7,15,17H,8-12H2,1-2H3,(H,21,24)(H,22,26)/t15-,17+/m0/s1
InChIKeyQDJVKQNLGWTGTE-DOTOQJQBSA-N
XLogP1.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-8-(2-acetamidoethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 24747323) is methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccccc2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O.
What is the InChIKey of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
The InChIKey is QDJVKQNLGWTGTE-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13(24)21-10-11-22-20(26)23-15-8-9-17(23)18(19(25)27-2)16(12-15)14-6-4-3-5-7-14/h3-7,15,17H,8-12H2,1-2H3,(H,21,24)(H,22,26)/t15-,17+/m0/s1.
What are the key properties of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?
methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 24747323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).