tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate

C17H33NO8S2 — CID 86645839

IUPACtert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCOS(C)(=O)=O)(CCOS(C)(=O)=O)CC1
InChIInChI=1S/C17H33NO8S2/c1-16(2,3)26-15(19)18-11-6-7-17(8-12-18,9-13-24-27(4,20)21)10-14-25-28(5,22)23/h6-14H2,1-5H3
InChIKeyFLEFYJOYQFGRSH-UHFFFAOYSA-N
MW443.58 g/mol
LogP2.13
Rot. Bonds8

About tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate

tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate (PubChem CID 86645839) has the molecular formula C17H33NO8S2 and a molecular weight of 443.58 g/mol. Its IUPAC name is tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate
PubChem CID86645839
Molecular FormulaC17H33NO8S2
Molecular Weight443.58 g/mol
Exact Mass443.16
IUPAC Nametert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCOS(C)(=O)=O)(CCOS(C)(=O)=O)CC1
InChIInChI=1S/C17H33NO8S2/c1-16(2,3)26-15(19)18-11-6-7-17(8-12-18,9-13-24-27(4,20)21)10-14-25-28(5,22)23/h6-14H2,1-5H3
InChIKeyFLEFYJOYQFGRSH-UHFFFAOYSA-N
XLogP2.13
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-methylsulfonyloxyethyl)-4-(1-nitroethyl)piperidine-1-carboxylate
CID 156709813
tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248052
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
CID 18464415
tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 175544616
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 4,4-bis(aminomethyl)piperidine-1-carboxylate
CID 126502774
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
tert-butyl 2-ethynyl-2-(3-methylsulfonyloxypropyl)pyrrolidine-1-carboxylate
CID 164521525
4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azepane-4-carboxylic acid
CID 44607608
tert-butyl 3-(2-aminoethyl)-3-(fluoromethyl)piperidine-1-carboxylate
CID 115048625
tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 86719232

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate (CID 86645839) is tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCOS(C)(=O)=O)(CCOS(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate?
The InChIKey is FLEFYJOYQFGRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO8S2/c1-16(2,3)26-15(19)18-11-6-7-17(8-12-18,9-13-24-27(4,20)21)10-14-25-28(5,22)23/h6-14H2,1-5H3.
What are the key properties of tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate?
tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate has a molecular weight of 443.58 g/mol, XLogP of 2.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate is sourced from PubChem (CID 86645839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).