1-O-tert-butyl 7-O-methyl 7-(trifluoromethyl)-5,6-dihydro-2H-azepine-1,7-dicarboxylate

C14H20F3NO4 — CID 53441476

IUPAC1-O-tert-butyl 7-O-methyl 7-(trifluoromethyl)-5,6-dihydro-2H-azepine-1,7-dicarboxylate
SMILESCOC(=O)C1(C(F)(F)F)CCC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20F3NO4/c1-12(2,3)22-11(20)18-9-7-5-6-8-13(18,10(19)21-4)14(15,16)17/h5,7H,6,8-9H2,1-4H3
InChIKeyOVBJNYZJNRPDJM-UHFFFAOYSA-N
MW323.31 g/mol
LogP3.05
Rot. Bonds1

About 1-O-tert-butyl 7-O-methyl 7-(trifluoromethyl)-5,6-dihydro-2H-azepine-1,7-dicarboxylate

1-O-tert-butyl 7-O-methyl 7-(trifluoromethyl)-5,6-dihydro-2H-azepine-1,7-dicarboxylate (PubChem CID 53441476) has the molecular formula C14H20F3NO4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 1-O-tert-butyl 7-O-methyl 7-(trifluoromethyl)-5,6-dihydro-2H-azepine-1,7-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 7-O-methyl 7-(trifluoromethyl)-5,6-dihydro-2H-azepine-1,7-dicarboxylate
PubChem CID53441476
Molecular FormulaC14H20F3NO4
Molecular Weight323.31 g/mol
Exact Mass323.13
IUPAC Name1-O-tert-butyl 7-O-methyl 7-(trifluoromethyl)-5,6-dihydro-2H-azepine-1,7-dicarboxylate
SMILESCOC(=O)C1(C(F)(F)F)CCC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H20F3NO4/c1-12(2,3)22-11(20)18-9-7-5-6-8-13(18,10(19)21-4)14(15,16)17/h5,7H,6,8-9H2,1-4H3
InChIKeyOVBJNYZJNRPDJM-UHFFFAOYSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 7-O-methyl 7-(trifluoromethyl)-5,6-dihydro-2H-azepine-1,7-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 7-O-methyl 7-(trifluoromethyl)-5,6-dihydro-2H-azepine-1,7-dicarboxylate (CID 53441476) is 1-O-tert-butyl 7-O-methyl 7-(trifluoromethyl)-5,6-dihydro-2H-azepine-1,7-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 7-O-methyl 7-(trifluoromethyl)-5,6-dihydro-2H-azepine-1,7-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 7-O-methyl 7-(trifluoromethyl)-5,6-dihydro-2H-azepine-1,7-dicarboxylate is COC(=O)C1(C(F)(F)F)CCC=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 7-O-methyl 7-(trifluoromethyl)-5,6-dihydro-2H-azepine-1,7-dicarboxylate?
The InChIKey is OVBJNYZJNRPDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO4/c1-12(2,3)22-11(20)18-9-7-5-6-8-13(18,10(19)21-4)14(15,16)17/h5,7H,6,8-9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 7-O-methyl 7-(trifluoromethyl)-5,6-dihydro-2H-azepine-1,7-dicarboxylate?
1-O-tert-butyl 7-O-methyl 7-(trifluoromethyl)-5,6-dihydro-2H-azepine-1,7-dicarboxylate has a molecular weight of 323.31 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 7-O-methyl 7-(trifluoromethyl)-5,6-dihydro-2H-azepine-1,7-dicarboxylate is sourced from PubChem (CID 53441476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).