tert-butyl 6,6-difluoro-7-methyl-2-oxo-1,4-oxazepane-4-carboxylate

C11H17F2NO4 — CID 142194885

IUPACtert-butyl 6,6-difluoro-7-methyl-2-oxo-1,4-oxazepane-4-carboxylate
SMILESCC1OC(=O)CN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C11H17F2NO4/c1-7-11(12,13)6-14(5-8(15)17-7)9(16)18-10(2,3)4/h7H,5-6H2,1-4H3
InChIKeyBURAIFKYGGHNCJ-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.80
Rot. Bonds

About tert-butyl 6,6-difluoro-7-methyl-2-oxo-1,4-oxazepane-4-carboxylate

tert-butyl 6,6-difluoro-7-methyl-2-oxo-1,4-oxazepane-4-carboxylate (PubChem CID 142194885) has the molecular formula C11H17F2NO4 and a molecular weight of 265.26 g/mol. Its IUPAC name is tert-butyl 6,6-difluoro-7-methyl-2-oxo-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6,6-difluoro-7-methyl-2-oxo-1,4-oxazepane-4-carboxylate
PubChem CID142194885
Molecular FormulaC11H17F2NO4
Molecular Weight265.26 g/mol
Exact Mass265.11
IUPAC Nametert-butyl 6,6-difluoro-7-methyl-2-oxo-1,4-oxazepane-4-carboxylate
SMILESCC1OC(=O)CN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C11H17F2NO4/c1-7-11(12,13)6-14(5-8(15)17-7)9(16)18-10(2,3)4/h7H,5-6H2,1-4H3
InChIKeyBURAIFKYGGHNCJ-UHFFFAOYSA-N
XLogP1.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 97290598
tert-butyl 4-amino-3,3-difluoropyrrolidine-1-carboxylate;ethane
CID 144626869
tert-butyl 3-cyclopropyl-4-oxo-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 156539636
tert-butyl 3-cyano-3-methyl-4-oxopyrrolidine-1-carboxylate
CID 56970590
tert-butyl 7-oxo-5-azaspiro[2.5]octane-5-carboxylate
CID 131407351
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3S)-3-methyl-5-oxopiperidine-1-carboxylate
CID 119081421
tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
CID 45158916
tert-butyl 3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 130792843
1-O-tert-butyl 3-O-methyl (3R,4S)-5,5-difluoro-4-hydroxypiperidine-1,3-dicarboxylate
CID 99770779
tert-butyl 7,9-dimethyl-8-oxo-2-azaspiro[4.5]decane-2-carboxylate
CID 134201957
tert-butyl 3-oxo-5-(trifluoromethyl)piperidine-1-carboxylate
CID 162422265

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6,6-difluoro-7-methyl-2-oxo-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 6,6-difluoro-7-methyl-2-oxo-1,4-oxazepane-4-carboxylate (CID 142194885) is tert-butyl 6,6-difluoro-7-methyl-2-oxo-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 6,6-difluoro-7-methyl-2-oxo-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 6,6-difluoro-7-methyl-2-oxo-1,4-oxazepane-4-carboxylate is CC1OC(=O)CN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of tert-butyl 6,6-difluoro-7-methyl-2-oxo-1,4-oxazepane-4-carboxylate?
The InChIKey is BURAIFKYGGHNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO4/c1-7-11(12,13)6-14(5-8(15)17-7)9(16)18-10(2,3)4/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 6,6-difluoro-7-methyl-2-oxo-1,4-oxazepane-4-carboxylate?
tert-butyl 6,6-difluoro-7-methyl-2-oxo-1,4-oxazepane-4-carboxylate has a molecular weight of 265.26 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6,6-difluoro-7-methyl-2-oxo-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 142194885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).