tert-butyl (2R,3R)-3-(1,3-benzothiazol-4-yloxy)-2-methylazetidine-1-carboxylate

C16H20N2O3S — CID 139373869

IUPACtert-butyl (2R,3R)-3-(1,3-benzothiazol-4-yloxy)-2-methylazetidine-1-carboxylate
SMILESC[C@@H]1[C@H](Oc2cccc3scnc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20N2O3S/c1-10-12(8-18(10)15(19)21-16(2,3)4)20-11-6-5-7-13-14(11)17-9-22-13/h5-7,9-10,12H,8H2,1-4H3/t10-,12-/m1/s1
InChIKeyOOWSCKXFHGDYRD-ZYHUDNBSSA-N
MW320.41 g/mol
LogP3.68
Rot. Bonds2

About tert-butyl (2R,3R)-3-(1,3-benzothiazol-4-yloxy)-2-methylazetidine-1-carboxylate

tert-butyl (2R,3R)-3-(1,3-benzothiazol-4-yloxy)-2-methylazetidine-1-carboxylate (PubChem CID 139373869) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-(1,3-benzothiazol-4-yloxy)-2-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-(1,3-benzothiazol-4-yloxy)-2-methylazetidine-1-carboxylate
PubChem CID139373869
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Nametert-butyl (2R,3R)-3-(1,3-benzothiazol-4-yloxy)-2-methylazetidine-1-carboxylate
SMILESC[C@@H]1[C@H](Oc2cccc3scnc23)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H20N2O3S/c1-10-12(8-18(10)15(19)21-16(2,3)4)20-11-6-5-7-13-14(11)17-9-22-13/h5-7,9-10,12H,8H2,1-4H3/t10-,12-/m1/s1
InChIKeyOOWSCKXFHGDYRD-ZYHUDNBSSA-N
XLogP3.68
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[3-(1,3-benzothiazol-4-yloxy)cyclobutanecarbonyl]amino]azetidine-1-carboxylate
CID 139369217
tert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate
CID 175522499
2-(1,3-benzothiazol-4-yloxy)propanoic acid
CID 82190108
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (2S,3R)-3-ethoxy-2-methylazetidine-1-carboxylate
CID 178127390
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 164752232
tert-butyl 3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidine-1-carboxylate
CID 91624003
3-(1,3-benzothiazol-4-yloxy)-N-[4-(2-hydroxypropan-2-yl)cuban-1-yl]cyclobutane-1-carboxamide
CID 139369366
tert-butyl 3-(1,2-benzothiazol-4-yloxy)azetidine-1-carboxylate
CID 134430205
tert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate
CID 178126879
tert-butyl 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2,3-dimethylpiperazine-1-carboxylate
CID 140657848

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-(1,3-benzothiazol-4-yloxy)-2-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R)-3-(1,3-benzothiazol-4-yloxy)-2-methylazetidine-1-carboxylate (CID 139373869) is tert-butyl (2R,3R)-3-(1,3-benzothiazol-4-yloxy)-2-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R)-3-(1,3-benzothiazol-4-yloxy)-2-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R)-3-(1,3-benzothiazol-4-yloxy)-2-methylazetidine-1-carboxylate is C[C@@H]1[C@H](Oc2cccc3scnc23)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-3-(1,3-benzothiazol-4-yloxy)-2-methylazetidine-1-carboxylate?
The InChIKey is OOWSCKXFHGDYRD-ZYHUDNBSSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-10-12(8-18(10)15(19)21-16(2,3)4)20-11-6-5-7-13-14(11)17-9-22-13/h5-7,9-10,12H,8H2,1-4H3/t10-,12-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-(1,3-benzothiazol-4-yloxy)-2-methylazetidine-1-carboxylate?
tert-butyl (2R,3R)-3-(1,3-benzothiazol-4-yloxy)-2-methylazetidine-1-carboxylate has a molecular weight of 320.41 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-(1,3-benzothiazol-4-yloxy)-2-methylazetidine-1-carboxylate is sourced from PubChem (CID 139373869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).