tert-butyl 1,1-dioxo-7-(trifluoromethyl)-1,4-thiazepane-4-carboxylate

C11H18F3NO4S — CID 172893868

IUPACtert-butyl 1,1-dioxo-7-(trifluoromethyl)-1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)(F)F)S(=O)(=O)CC1
InChIInChI=1S/C11H18F3NO4S/c1-10(2,3)19-9(16)15-5-4-8(11(12,13)14)20(17,18)7-6-15/h8H,4-7H2,1-3H3
InChIKeyBISNSOAITXTACS-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.97
Rot. Bonds

About tert-butyl 1,1-dioxo-7-(trifluoromethyl)-1,4-thiazepane-4-carboxylate

tert-butyl 1,1-dioxo-7-(trifluoromethyl)-1,4-thiazepane-4-carboxylate (PubChem CID 172893868) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is tert-butyl 1,1-dioxo-7-(trifluoromethyl)-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,1-dioxo-7-(trifluoromethyl)-1,4-thiazepane-4-carboxylate
PubChem CID172893868
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Nametert-butyl 1,1-dioxo-7-(trifluoromethyl)-1,4-thiazepane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(F)(F)F)S(=O)(=O)CC1
InChIInChI=1S/C11H18F3NO4S/c1-10(2,3)19-9(16)15-5-4-8(11(12,13)14)20(17,18)7-6-15/h8H,4-7H2,1-3H3
InChIKeyBISNSOAITXTACS-UHFFFAOYSA-N
XLogP1.97
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2,2-dioxo-3a,4,5,7,8,8a-hexahydro-[1,3,2]dioxathiolo[4,5-d]azepine-6-carboxylate
CID 164860569
tert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
CID 22276436
tert-butyl 2-(hydroxymethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 23521548
tert-butyl (3R,4R)-4-amino-3-(trifluoromethyl)piperidine-1-carboxylate
CID 86327283
tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 121191531
tert-butyl 2-(aminomethyl)-1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 84807420
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 124669202
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-(1-methylpiperidin-4-yl)oxypiperidine-1-carboxylate
CID 59506078
tert-butyl 4-[(1R)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731662
tert-butyl 4-[(1S)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731661
tert-butyl 4-ethanethioylpiperazine-1-carboxylate
CID 175151443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,1-dioxo-7-(trifluoromethyl)-1,4-thiazepane-4-carboxylate?
The IUPAC name of tert-butyl 1,1-dioxo-7-(trifluoromethyl)-1,4-thiazepane-4-carboxylate (CID 172893868) is tert-butyl 1,1-dioxo-7-(trifluoromethyl)-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 1,1-dioxo-7-(trifluoromethyl)-1,4-thiazepane-4-carboxylate?
The canonical SMILES for tert-butyl 1,1-dioxo-7-(trifluoromethyl)-1,4-thiazepane-4-carboxylate is CC(C)(C)OC(=O)N1CCC(C(F)(F)F)S(=O)(=O)CC1.
What is the InChIKey of tert-butyl 1,1-dioxo-7-(trifluoromethyl)-1,4-thiazepane-4-carboxylate?
The InChIKey is BISNSOAITXTACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c1-10(2,3)19-9(16)15-5-4-8(11(12,13)14)20(17,18)7-6-15/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl 1,1-dioxo-7-(trifluoromethyl)-1,4-thiazepane-4-carboxylate?
tert-butyl 1,1-dioxo-7-(trifluoromethyl)-1,4-thiazepane-4-carboxylate has a molecular weight of 317.33 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,1-dioxo-7-(trifluoromethyl)-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 172893868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).