tert-butyl 3-(methanesulfonamido)azetidine-1-carboxylate;tert-butyl 3-[methyl(methylsulfonyl)amino]azetidine-1-carboxylate

C19H38N4O8S2 — CID 158805489

IUPACtert-butyl 3-(methanesulfonamido)azetidine-1-carboxylate;tert-butyl 3-[methyl(methylsulfonyl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NS(C)(=O)=O)C1.CN(C1CN(C(=O)OC(C)(C)C)C1)S(C)(=O)=O
InChIInChI=1S/C10H20N2O4S.C9H18N2O4S/c1-10(2,3)16-9(13)12-6-8(7-12)11(4)17(5,14)15;1-9(2,3)15-8(12)11-5-7(6-11)10-16(4,13)14/h8H,6-7H2,1-5H3;7,10H,5-6H2,1-4H3
InChIKeyIUAHOBOBVGWWND-UHFFFAOYSA-N
MW514.67 g/mol
LogP0.65
Rot. Bonds4

About tert-butyl 3-(methanesulfonamido)azetidine-1-carboxylate;tert-butyl 3-[methyl(methylsulfonyl)amino]azetidine-1-carboxylate

tert-butyl 3-(methanesulfonamido)azetidine-1-carboxylate;tert-butyl 3-[methyl(methylsulfonyl)amino]azetidine-1-carboxylate (PubChem CID 158805489) has the molecular formula C19H38N4O8S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is tert-butyl 3-(methanesulfonamido)azetidine-1-carboxylate;tert-butyl 3-[methyl(methylsulfonyl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(methanesulfonamido)azetidine-1-carboxylate;tert-butyl 3-[methyl(methylsulfonyl)amino]azetidine-1-carboxylate
PubChem CID158805489
Molecular FormulaC19H38N4O8S2
Molecular Weight514.67 g/mol
Exact Mass514.21
IUPAC Nametert-butyl 3-(methanesulfonamido)azetidine-1-carboxylate;tert-butyl 3-[methyl(methylsulfonyl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NS(C)(=O)=O)C1.CN(C1CN(C(=O)OC(C)(C)C)C1)S(C)(=O)=O
InChIInChI=1S/C10H20N2O4S.C9H18N2O4S/c1-10(2,3)16-9(13)12-6-8(7-12)11(4)17(5,14)15;1-9(2,3)15-8(12)11-5-7(6-11)10-16(4,13)14/h8H,6-7H2,1-5H3;7,10H,5-6H2,1-4H3
InChIKeyIUAHOBOBVGWWND-UHFFFAOYSA-N
XLogP0.65
TPSA142.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3-[[methyl(methylsulfonyl)amino]methyl]azetidine-1-carboxylate
CID 155681430
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate
CID 118295970
tert-butyl 3-[ethyl(methyl)amino]azetidine-1-carboxylate
CID 71258498
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 4-[methyl(sulfamoyl)amino]piperidine-1-carboxylate
CID 167049164
tert-butyl (3S)-3-(dimethylsulfamoylamino)azepane-1-carboxylate
CID 97071902
tert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate
CID 100729600
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-(heptan-4-ylamino)azetidine-1-carboxylate
CID 107241913
tert-butyl 3-(4-hydroxy-N-methylanilino)azetidine-1-carboxylate
CID 172714195
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(methanesulfonamido)azetidine-1-carboxylate;tert-butyl 3-[methyl(methylsulfonyl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(methanesulfonamido)azetidine-1-carboxylate;tert-butyl 3-[methyl(methylsulfonyl)amino]azetidine-1-carboxylate (CID 158805489) is tert-butyl 3-(methanesulfonamido)azetidine-1-carboxylate;tert-butyl 3-[methyl(methylsulfonyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(methanesulfonamido)azetidine-1-carboxylate;tert-butyl 3-[methyl(methylsulfonyl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(methanesulfonamido)azetidine-1-carboxylate;tert-butyl 3-[methyl(methylsulfonyl)amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NS(C)(=O)=O)C1.CN(C1CN(C(=O)OC(C)(C)C)C1)S(C)(=O)=O.
What is the InChIKey of tert-butyl 3-(methanesulfonamido)azetidine-1-carboxylate;tert-butyl 3-[methyl(methylsulfonyl)amino]azetidine-1-carboxylate?
The InChIKey is IUAHOBOBVGWWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S.C9H18N2O4S/c1-10(2,3)16-9(13)12-6-8(7-12)11(4)17(5,14)15;1-9(2,3)15-8(12)11-5-7(6-11)10-16(4,13)14/h8H,6-7H2,1-5H3;7,10H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-(methanesulfonamido)azetidine-1-carboxylate;tert-butyl 3-[methyl(methylsulfonyl)amino]azetidine-1-carboxylate?
tert-butyl 3-(methanesulfonamido)azetidine-1-carboxylate;tert-butyl 3-[methyl(methylsulfonyl)amino]azetidine-1-carboxylate has a molecular weight of 514.67 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(methanesulfonamido)azetidine-1-carboxylate;tert-butyl 3-[methyl(methylsulfonyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 158805489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).