tert-butyl 3-[(1,1-dioxothian-3-yl)amino]azetidine-1-carboxylate

C13H24N2O4S — CID 63924279

IUPACtert-butyl 3-[(1,1-dioxothian-3-yl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C13H24N2O4S/c1-13(2,3)19-12(16)15-7-11(8-15)14-10-5-4-6-20(17,18)9-10/h10-11,14H,4-9H2,1-3H3
InChIKeyIGIMZSXFBNBMGD-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.77
Rot. Bonds2

About tert-butyl 3-[(1,1-dioxothian-3-yl)amino]azetidine-1-carboxylate

tert-butyl 3-[(1,1-dioxothian-3-yl)amino]azetidine-1-carboxylate (PubChem CID 63924279) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is tert-butyl 3-[(1,1-dioxothian-3-yl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1,1-dioxothian-3-yl)amino]azetidine-1-carboxylate
PubChem CID63924279
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Nametert-butyl 3-[(1,1-dioxothian-3-yl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC2CCCS(=O)(=O)C2)C1
InChIInChI=1S/C13H24N2O4S/c1-13(2,3)19-12(16)15-7-11(8-15)14-10-5-4-6-20(17,18)9-10/h10-11,14H,4-9H2,1-3H3
InChIKeyIGIMZSXFBNBMGD-UHFFFAOYSA-N
XLogP0.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[(1,1-dioxothian-3-yl)amino]azetidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(cyclobutylamino)azetidine-1-carboxylate
CID 53484509
tert-butyl 3-[[(3S)-pyrrolidin-3-yl]amino]azetidine-1-carboxylate
CID 67289806
tert-butyl 3-[(4-propan-2-ylcyclohexyl)amino]azetidine-1-carboxylate
CID 107241780
tert-butyl (3aR,6aS)-2,2-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-c]pyrrole-5-carboxylate
CID 66592416
tert-butyl 3-[(3-propan-2-ylcyclobutyl)amino]azetidine-1-carboxylate
CID 103578453
tert-butyl 3-[(3,3,5,5-tetramethylcyclohexyl)amino]azetidine-1-carboxylate
CID 103965667
4-[(1,1-dioxothian-3-yl)amino]-N,N-dimethylpiperidine-1-carboxamide
CID 83202160
tert-butyl 3-[(2-methylsulfanylcyclohexyl)amino]azetidine-1-carboxylate
CID 103788176
tert-butyl 3-[(3-methylcyclobutyl)amino]azepane-1-carboxylate
CID 104859796
tert-butyl (3R,4R)-3-(cyclohexylamino)-4-hydroxypyrrolidine-1-carboxylate
CID 53269647
tert-butyl 3-[(2-methylcyclopropyl)amino]piperidine-1-carboxylate
CID 62397126
tert-butyl 3-[(3-aminocyclobutyl)amino]azepane-1-carboxylate
CID 107249368

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1,1-dioxothian-3-yl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1,1-dioxothian-3-yl)amino]azetidine-1-carboxylate (CID 63924279) is tert-butyl 3-[(1,1-dioxothian-3-yl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1,1-dioxothian-3-yl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1,1-dioxothian-3-yl)amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC2CCCS(=O)(=O)C2)C1.
What is the InChIKey of tert-butyl 3-[(1,1-dioxothian-3-yl)amino]azetidine-1-carboxylate?
The InChIKey is IGIMZSXFBNBMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-13(2,3)19-12(16)15-7-11(8-15)14-10-5-4-6-20(17,18)9-10/h10-11,14H,4-9H2,1-3H3.
What are the key properties of tert-butyl 3-[(1,1-dioxothian-3-yl)amino]azetidine-1-carboxylate?
tert-butyl 3-[(1,1-dioxothian-3-yl)amino]azetidine-1-carboxylate has a molecular weight of 304.41 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1,1-dioxothian-3-yl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 63924279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).