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

C17H25NO5S — CID 22276436

IUPACtert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
SMILESCOc1ccc(C2CCN(C(=O)OC(C)(C)C)CCS2(=O)=O)cc1
InChIInChI=1S/C17H25NO5S/c1-17(2,3)23-16(19)18-10-9-15(24(20,21)12-11-18)13-5-7-14(22-4)8-6-13/h5-8,15H,9-12H2,1-4H3
InChIKeyGOFVFXMQOOEAAT-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.79
Rot. Bonds2

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

tert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate (PubChem CID 22276436) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is tert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
PubChem CID22276436
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC Nametert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
SMILESCOc1ccc(C2CCN(C(=O)OC(C)(C)C)CCS2(=O)=O)cc1
InChIInChI=1S/C17H25NO5S/c1-17(2,3)23-16(19)18-10-9-15(24(20,21)12-11-18)13-5-7-14(22-4)8-6-13/h5-8,15H,9-12H2,1-4H3
InChIKeyGOFVFXMQOOEAAT-UHFFFAOYSA-N
XLogP2.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 1,1-dioxo-7-thiophen-2-yl-1,4-thiazepane-4-carboxylate
CID 121191531
tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 175460460
tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 153406776
tert-butyl (4R)-4-(4-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566612
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl 4-[(Z)-2-(4-methoxyphenyl)ethenyl]piperidine-1-carboxylate
CID 134385626
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-[3-(4-methoxyphenyl)propanoylamino]piperidine-1-carboxylate
CID 51124373
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175
tert-butyl 1,1-dioxo-7-(trifluoromethyl)-1,4-thiazepane-4-carboxylate
CID 172893868

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The IUPAC name of tert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate (CID 22276436) is tert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The canonical SMILES for tert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate is COc1ccc(C2CCN(C(=O)OC(C)(C)C)CCS2(=O)=O)cc1.
What is the InChIKey of tert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate?
The InChIKey is GOFVFXMQOOEAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-17(2,3)23-16(19)18-10-9-15(24(20,21)12-11-18)13-5-7-14(22-4)8-6-13/h5-8,15H,9-12H2,1-4H3.
What are the key properties of tert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate?
tert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate is sourced from PubChem (CID 22276436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).