4-tert-butyl-1,4-thiazinane 1,1-dioxide;methyl 3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxylate

C17H34N2O5S — CID 157102605

IUPAC4-tert-butyl-1,4-thiazinane 1,1-dioxide;methyl 3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxylate
SMILESCC(C)(C)N1CCS(=O)(=O)CC1.COC(=O)N1CC(OC(C)(C)C)C1
InChIInChI=1S/C9H17NO3.C8H17NO2S/c1-9(2,3)13-7-5-10(6-7)8(11)12-4;1-8(2,3)9-4-6-12(10,11)7-5-9/h7H,5-6H2,1-4H3;4-7H2,1-3H3
InChIKeyAFXZAUZVCXSRGJ-UHFFFAOYSA-N
MW378.54 g/mol
LogP1.77
Rot. Bonds1

About 4-tert-butyl-1,4-thiazinane 1,1-dioxide;methyl 3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxylate

4-tert-butyl-1,4-thiazinane 1,1-dioxide;methyl 3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxylate (PubChem CID 157102605) has the molecular formula C17H34N2O5S and a molecular weight of 378.54 g/mol. Its IUPAC name is 4-tert-butyl-1,4-thiazinane 1,1-dioxide;methyl 3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Name4-tert-butyl-1,4-thiazinane 1,1-dioxide;methyl 3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxylate
PubChem CID157102605
Molecular FormulaC17H34N2O5S
Molecular Weight378.54 g/mol
Exact Mass378.22
IUPAC Name4-tert-butyl-1,4-thiazinane 1,1-dioxide;methyl 3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxylate
SMILESCC(C)(C)N1CCS(=O)(=O)CC1.COC(=O)N1CC(OC(C)(C)C)C1
InChIInChI=1S/C9H17NO3.C8H17NO2S/c1-9(2,3)13-7-5-10(6-7)8(11)12-4;1-8(2,3)9-4-6-12(10,11)7-5-9/h7H,5-6H2,1-4H3;4-7H2,1-3H3
InChIKeyAFXZAUZVCXSRGJ-UHFFFAOYSA-N
XLogP1.77
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-tert-butyl-1,4-thiazinane 1,1-dioxide;methyl 3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxylate with MolForge

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Related Compounds

4-tert-butyl-1,4-thiazinane 1,1-dioxide;ethane
CID 159692556
methyl 7-tert-butyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 176615841
1-tert-butyl-4-[(2-methylpropan-2-yl)oxy]piperidine
CID 59522786
methyl (3R)-3-methoxypyrrolidine-1-carboxylate
CID 123673110
methyl (3S)-3-methoxypyrrolidine-1-carboxylate
CID 58826696
methyl 3-aminoazetidine-1-carboxylate
CID 18331259
methyl 3-hydroxy-4-methylpyrrolidine-1-carboxylate
CID 130738551
3-[(2-methylpropan-2-yl)oxy]thietane 1,1-dioxide
CID 171454190
tert-butyl (3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxylate
CID 66592416
tert-butyl 4-tert-butylpiperazine-1-carboxylate;methane
CID 161367043
4-O-tert-butyl 3-O-methyl (3R)-1,1-dioxo-1,4-thiazinane-3,4-dicarboxylate
CID 97297853
methyl 4-tert-butyl-2-(hydroxymethyl)piperazine-1-carboxylate
CID 58311600

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,4-thiazinane 1,1-dioxide;methyl 3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxylate?
The IUPAC name of 4-tert-butyl-1,4-thiazinane 1,1-dioxide;methyl 3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxylate (CID 157102605) is 4-tert-butyl-1,4-thiazinane 1,1-dioxide;methyl 3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxylate.
What is the SMILES notation for 4-tert-butyl-1,4-thiazinane 1,1-dioxide;methyl 3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxylate?
The canonical SMILES for 4-tert-butyl-1,4-thiazinane 1,1-dioxide;methyl 3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxylate is CC(C)(C)N1CCS(=O)(=O)CC1.COC(=O)N1CC(OC(C)(C)C)C1.
What is the InChIKey of 4-tert-butyl-1,4-thiazinane 1,1-dioxide;methyl 3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxylate?
The InChIKey is AFXZAUZVCXSRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3.C8H17NO2S/c1-9(2,3)13-7-5-10(6-7)8(11)12-4;1-8(2,3)9-4-6-12(10,11)7-5-9/h7H,5-6H2,1-4H3;4-7H2,1-3H3.
What are the key properties of 4-tert-butyl-1,4-thiazinane 1,1-dioxide;methyl 3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxylate?
4-tert-butyl-1,4-thiazinane 1,1-dioxide;methyl 3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxylate has a molecular weight of 378.54 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,4-thiazinane 1,1-dioxide;methyl 3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxylate is sourced from PubChem (CID 157102605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).