2,2,2-trichloroethyl (1R)-5-methyl-1-(2-oxo-2-propan-2-yloxyethyl)-1H-isoquinoline-2-carboxylate

C18H20Cl3NO4 — CID 139258856

IUPAC2,2,2-trichloroethyl (1R)-5-methyl-1-(2-oxo-2-propan-2-yloxyethyl)-1H-isoquinoline-2-carboxylate
SMILESCc1cccc2c1C=CN(C(=O)OCC(Cl)(Cl)Cl)[C@@H]2CC(=O)OC(C)C
InChIInChI=1S/C18H20Cl3NO4/c1-11(2)26-16(23)9-15-14-6-4-5-12(3)13(14)7-8-22(15)17(24)25-10-18(19,20)21/h4-8,11,15H,9-10H2,1-3H3/t15-/m1/s1
InChIKeyWWCULWILSKWOIF-OAHLLOKOSA-N
MW420.72 g/mol
LogP5.17
Rot. Bonds4

About 2,2,2-trichloroethyl (1R)-5-methyl-1-(2-oxo-2-propan-2-yloxyethyl)-1H-isoquinoline-2-carboxylate

2,2,2-trichloroethyl (1R)-5-methyl-1-(2-oxo-2-propan-2-yloxyethyl)-1H-isoquinoline-2-carboxylate (PubChem CID 139258856) has the molecular formula C18H20Cl3NO4 and a molecular weight of 420.72 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (1R)-5-methyl-1-(2-oxo-2-propan-2-yloxyethyl)-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (1R)-5-methyl-1-(2-oxo-2-propan-2-yloxyethyl)-1H-isoquinoline-2-carboxylate
PubChem CID139258856
Molecular FormulaC18H20Cl3NO4
Molecular Weight420.72 g/mol
Exact Mass419.05
IUPAC Name2,2,2-trichloroethyl (1R)-5-methyl-1-(2-oxo-2-propan-2-yloxyethyl)-1H-isoquinoline-2-carboxylate
SMILESCc1cccc2c1C=CN(C(=O)OCC(Cl)(Cl)Cl)[C@@H]2CC(=O)OC(C)C
InChIInChI=1S/C18H20Cl3NO4/c1-11(2)26-16(23)9-15-14-6-4-5-12(3)13(14)7-8-22(15)17(24)25-10-18(19,20)21/h4-8,11,15H,9-10H2,1-3H3/t15-/m1/s1
InChIKeyWWCULWILSKWOIF-OAHLLOKOSA-N
XLogP5.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.72
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (1R)-5-methyl-1-(2-oxo-2-propan-2-yloxyethyl)-1H-isoquinoline-2-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (1R)-5-methyl-1-(2-oxo-2-propan-2-yloxyethyl)-1H-isoquinoline-2-carboxylate (CID 139258856) is 2,2,2-trichloroethyl (1R)-5-methyl-1-(2-oxo-2-propan-2-yloxyethyl)-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (1R)-5-methyl-1-(2-oxo-2-propan-2-yloxyethyl)-1H-isoquinoline-2-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (1R)-5-methyl-1-(2-oxo-2-propan-2-yloxyethyl)-1H-isoquinoline-2-carboxylate is Cc1cccc2c1C=CN(C(=O)OCC(Cl)(Cl)Cl)[C@@H]2CC(=O)OC(C)C.
What is the InChIKey of 2,2,2-trichloroethyl (1R)-5-methyl-1-(2-oxo-2-propan-2-yloxyethyl)-1H-isoquinoline-2-carboxylate?
The InChIKey is WWCULWILSKWOIF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20Cl3NO4/c1-11(2)26-16(23)9-15-14-6-4-5-12(3)13(14)7-8-22(15)17(24)25-10-18(19,20)21/h4-8,11,15H,9-10H2,1-3H3/t15-/m1/s1.
What are the key properties of 2,2,2-trichloroethyl (1R)-5-methyl-1-(2-oxo-2-propan-2-yloxyethyl)-1H-isoquinoline-2-carboxylate?
2,2,2-trichloroethyl (1R)-5-methyl-1-(2-oxo-2-propan-2-yloxyethyl)-1H-isoquinoline-2-carboxylate has a molecular weight of 420.72 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (1R)-5-methyl-1-(2-oxo-2-propan-2-yloxyethyl)-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 139258856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).