2-O-methyl 8-O-(2,2,2-trichloroethyl) (1R,2S,3S,5S)-3-(4-ethylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

C20H24Cl3NO4 — CID 10503662

IUPAC2-O-methyl 8-O-(2,2,2-trichloroethyl) (1R,2S,3S,5S)-3-(4-ethylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H24Cl3NO4/c1-3-12-4-6-13(7-5-12)15-10-14-8-9-16(17(15)18(25)27-2)24(14)19(26)28-11-20(21,22)23/h4-7,14-17H,3,8-11H2,1-2H3/t14-,15+,16+,17-/m0/s1
InChIKeyOXUDADPVYWCUTI-HZMVEIRTSA-N
MW448.77 g/mol
LogP4.87
Rot. Bonds4

About 2-O-methyl 8-O-(2,2,2-trichloroethyl) (1R,2S,3S,5S)-3-(4-ethylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

2-O-methyl 8-O-(2,2,2-trichloroethyl) (1R,2S,3S,5S)-3-(4-ethylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (PubChem CID 10503662) has the molecular formula C20H24Cl3NO4 and a molecular weight of 448.77 g/mol. Its IUPAC name is 2-O-methyl 8-O-(2,2,2-trichloroethyl) (1R,2S,3S,5S)-3-(4-ethylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.

Molecular Properties

Compound Name2-O-methyl 8-O-(2,2,2-trichloroethyl) (1R,2S,3S,5S)-3-(4-ethylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
PubChem CID10503662
Molecular FormulaC20H24Cl3NO4
Molecular Weight448.77 g/mol
Exact Mass447.08
IUPAC Name2-O-methyl 8-O-(2,2,2-trichloroethyl) (1R,2S,3S,5S)-3-(4-ethylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C(=O)OCC(Cl)(Cl)Cl)cc1
InChIInChI=1S/C20H24Cl3NO4/c1-3-12-4-6-13(7-5-12)15-10-14-8-9-16(17(15)18(25)27-2)24(14)19(26)28-11-20(21,22)23/h4-7,14-17H,3,8-11H2,1-2H3/t14-,15+,16+,17-/m0/s1
InChIKeyOXUDADPVYWCUTI-HZMVEIRTSA-N
XLogP4.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.77
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-methyl 8-O-(2,2,2-trichloroethyl) (1R,2S,3S,5S)-3-(4-ethylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-methyl 8-O-(2,2,2-trichloroethyl) (1R,2S,3S,5S)-3-(4-ethylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The IUPAC name of 2-O-methyl 8-O-(2,2,2-trichloroethyl) (1R,2S,3S,5S)-3-(4-ethylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (CID 10503662) is 2-O-methyl 8-O-(2,2,2-trichloroethyl) (1R,2S,3S,5S)-3-(4-ethylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.
What is the SMILES notation for 2-O-methyl 8-O-(2,2,2-trichloroethyl) (1R,2S,3S,5S)-3-(4-ethylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The canonical SMILES for 2-O-methyl 8-O-(2,2,2-trichloroethyl) (1R,2S,3S,5S)-3-(4-ethylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is CCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)N3C(=O)OCC(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-O-methyl 8-O-(2,2,2-trichloroethyl) (1R,2S,3S,5S)-3-(4-ethylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The InChIKey is OXUDADPVYWCUTI-HZMVEIRTSA-N. The full InChI is InChI=1S/C20H24Cl3NO4/c1-3-12-4-6-13(7-5-12)15-10-14-8-9-16(17(15)18(25)27-2)24(14)19(26)28-11-20(21,22)23/h4-7,14-17H,3,8-11H2,1-2H3/t14-,15+,16+,17-/m0/s1.
What are the key properties of 2-O-methyl 8-O-(2,2,2-trichloroethyl) (1R,2S,3S,5S)-3-(4-ethylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
2-O-methyl 8-O-(2,2,2-trichloroethyl) (1R,2S,3S,5S)-3-(4-ethylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate has a molecular weight of 448.77 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-methyl 8-O-(2,2,2-trichloroethyl) (1R,2S,3S,5S)-3-(4-ethylphenyl)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is sourced from PubChem (CID 10503662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).