tert-butyl (9R)-9-ethyl-2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepine-7-carboxylate

C17H21F2NO5 — CID 155730700

IUPACtert-butyl (9R)-9-ethyl-2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepine-7-carboxylate
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)Cc2ccc3c(c2O1)OC(F)(F)O3
InChIInChI=1S/C17H21F2NO5/c1-5-11-9-20(15(21)25-16(2,3)4)8-10-6-7-12-14(13(10)22-11)24-17(18,19)23-12/h6-7,11H,5,8-9H2,1-4H3/t11-/m1/s1
InChIKeyMYRNRIFICXLBEE-LLVKDONJSA-N
MW357.35 g/mol
LogP3.92
Rot. Bonds1

About tert-butyl (9R)-9-ethyl-2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepine-7-carboxylate

tert-butyl (9R)-9-ethyl-2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepine-7-carboxylate (PubChem CID 155730700) has the molecular formula C17H21F2NO5 and a molecular weight of 357.35 g/mol. Its IUPAC name is tert-butyl (9R)-9-ethyl-2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (9R)-9-ethyl-2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepine-7-carboxylate
PubChem CID155730700
Molecular FormulaC17H21F2NO5
Molecular Weight357.35 g/mol
Exact Mass357.14
IUPAC Nametert-butyl (9R)-9-ethyl-2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepine-7-carboxylate
SMILESCC[C@@H]1CN(C(=O)OC(C)(C)C)Cc2ccc3c(c2O1)OC(F)(F)O3
InChIInChI=1S/C17H21F2NO5/c1-5-11-9-20(15(21)25-16(2,3)4)8-10-6-7-12-14(13(10)22-11)24-17(18,19)23-12/h6-7,11H,5,8-9H2,1-4H3/t11-/m1/s1
InChIKeyMYRNRIFICXLBEE-LLVKDONJSA-N
XLogP3.92
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (9R)-9-ethyl-2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepine-7-carboxylate?
The IUPAC name of tert-butyl (9R)-9-ethyl-2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepine-7-carboxylate (CID 155730700) is tert-butyl (9R)-9-ethyl-2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepine-7-carboxylate.
What is the SMILES notation for tert-butyl (9R)-9-ethyl-2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepine-7-carboxylate?
The canonical SMILES for tert-butyl (9R)-9-ethyl-2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepine-7-carboxylate is CC[C@@H]1CN(C(=O)OC(C)(C)C)Cc2ccc3c(c2O1)OC(F)(F)O3.
What is the InChIKey of tert-butyl (9R)-9-ethyl-2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepine-7-carboxylate?
The InChIKey is MYRNRIFICXLBEE-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21F2NO5/c1-5-11-9-20(15(21)25-16(2,3)4)8-10-6-7-12-14(13(10)22-11)24-17(18,19)23-12/h6-7,11H,5,8-9H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (9R)-9-ethyl-2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepine-7-carboxylate?
tert-butyl (9R)-9-ethyl-2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepine-7-carboxylate has a molecular weight of 357.35 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (9R)-9-ethyl-2,2-difluoro-8,9-dihydro-6H-[1,3]dioxolo[4,5-i][1,4]benzoxazepine-7-carboxylate is sourced from PubChem (CID 155730700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).