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

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

methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (PubChem CID 25068432) has the molecular formula C21H23ClF3N3O4 and a molecular weight of 473.88 g/mol. Its IUPAC name is methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name	methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
PubChem CID	25068432
Molecular Formula	C21H23ClF3N3O4
Molecular Weight	473.88 g/mol
Exact Mass	473.13
IUPAC Name	methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
SMILES	COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O
InChI	InChI=1S/C21H23ClF3N3O4/c1-11(29)26-7-8-27-20(31)28-13-4-6-17(28)18(19(30)32-2)14(10-13)12-3-5-16(22)15(9-12)21(23,24)25/h3,5,9,13,17H,4,6-8,10H2,1-2H3,(H,26,29)(H,27,31)/t13-,17+/m0/s1
InChIKey	SVYVQKUOXFRBBD-SUMWQHHRSA-N
XLogP	3.37
TPSA	87.74 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.88
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

The IUPAC name of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate (CID 25068432) is methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate.

What is the SMILES notation for methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

The canonical SMILES for methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is COC(=O)C1=C(c2ccc(Cl)c(C(F)(F)F)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCNC(C)=O.

What is the InChIKey of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

The InChIKey is SVYVQKUOXFRBBD-SUMWQHHRSA-N. The full InChI is InChI=1S/C21H23ClF3N3O4/c1-11(29)26-7-8-27-20(31)28-13-4-6-17(28)18(19(30)32-2)14(10-13)12-3-5-16(22)15(9-12)21(23,24)25/h3,5,9,13,17H,4,6-8,10H2,1-2H3,(H,26,29)(H,27,31)/t13-,17+/m0/s1.

What are the key properties of methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate?

methyl (1R,5S)-8-(2-acetamidoethylcarbamoyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate has a molecular weight of 473.88 g/mol, XLogP of 3.37, 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-[4-chloro-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate is sourced from PubChem (CID 25068432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).