tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate

C29H38N4O6S — CID 158707690

IUPACtert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(N)cc2)C1.CC(C)(C)OC(=O)N1CC(Oc2ccc(N=C=S)cc2)C1
InChIInChI=1S/C15H18N2O3S.C14H20N2O3/c1-15(2,3)20-14(18)17-8-13(9-17)19-12-6-4-11(5-7-12)16-10-21;1-14(2,3)19-13(17)16-8-12(9-16)18-11-6-4-10(15)5-7-11/h4-7,13H,8-9H2,1-3H3;4-7,12H,8-9,15H2,1-3H3
InChIKeyIIIAZZIYCOSYRE-UHFFFAOYSA-N
MW570.71 g/mol
LogP5.69
Rot. Bonds5

About tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate

tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate (PubChem CID 158707690) has the molecular formula C29H38N4O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate
PubChem CID158707690
Molecular FormulaC29H38N4O6S
Molecular Weight570.71 g/mol
Exact Mass570.25
IUPAC Nametert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(N)cc2)C1.CC(C)(C)OC(=O)N1CC(Oc2ccc(N=C=S)cc2)C1
InChIInChI=1S/C15H18N2O3S.C14H20N2O3/c1-15(2,3)20-14(18)17-8-13(9-17)19-12-6-4-11(5-7-12)16-10-21;1-14(2,3)19-13(17)16-8-12(9-16)18-11-6-4-10(15)5-7-11/h4-7,13H,8-9H2,1-3H3;4-7,12H,8-9,15H2,1-3H3
InChIKeyIIIAZZIYCOSYRE-UHFFFAOYSA-N
XLogP5.69
TPSA115.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.71
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl 3-[4-(benzhydrylideneamino)phenoxy]azetidine-1-carboxylate
CID 118903430
tert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate
CID 89157826
tert-butyl 3-[(6-cyano-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 162385936
tert-butyl 3-[4-[(2-chloroacetyl)amino]phenoxy]azetidine-1-carboxylate
CID 166429078
tert-butyl 3-(3-carbamoyl-4-chlorophenoxy)azetidine-1-carboxylate
CID 57423002
tert-butyl 4-(4-aminophenoxy)-3-fluoropiperidine-1-carboxylate
CID 142395386
tert-butyl 3-[4-(3-bromooxan-4-yl)oxyphenoxy]azetidine-1-carboxylate
CID 174050283
tert-butyl 3-(4-formylphenoxy)azetidine-1-carboxylate;tert-butyl 3-iodoazetidine-1-carboxylate;ethane;4-hydroxybenzaldehyde
CID 161200137
tert-butyl 3-(4-sulfamoylphenoxy)pyrrolidine-1-carboxylate
CID 167488707
tert-butyl (3S)-3-(4-formylphenoxy)pyrrolidine-1-carboxylate
CID 11779039
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate (CID 158707690) is tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ccc(N)cc2)C1.CC(C)(C)OC(=O)N1CC(Oc2ccc(N=C=S)cc2)C1.
What is the InChIKey of tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate?
The InChIKey is IIIAZZIYCOSYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S.C14H20N2O3/c1-15(2,3)20-14(18)17-8-13(9-17)19-12-6-4-11(5-7-12)16-10-21;1-14(2,3)19-13(17)16-8-12(9-16)18-11-6-4-10(15)5-7-11/h4-7,13H,8-9H2,1-3H3;4-7,12H,8-9,15H2,1-3H3.
What are the key properties of tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate?
tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate has a molecular weight of 570.71 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate is sourced from PubChem (CID 158707690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).