tert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate

C14H17N3O3S — CID 89157826

IUPACtert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccncc2N=C=S)C1
InChIInChI=1S/C14H17N3O3S/c1-14(2,3)20-13(18)17-7-10(8-17)19-12-4-5-15-6-11(12)16-9-21/h4-6,10H,7-8H2,1-3H3
InChIKeyQRTOMFYVHUDITR-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.81
Rot. Bonds3

About tert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate

tert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate (PubChem CID 89157826) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is tert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate
PubChem CID89157826
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Nametert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccncc2N=C=S)C1
InChIInChI=1S/C14H17N3O3S/c1-14(2,3)20-13(18)17-7-10(8-17)19-12-4-5-15-6-11(12)16-9-21/h4-6,10H,7-8H2,1-3H3
InChIKeyQRTOMFYVHUDITR-UHFFFAOYSA-N
XLogP2.81
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-aminophenoxy)azetidine-1-carboxylate;tert-butyl 3-(4-isothiocyanatophenoxy)azetidine-1-carboxylate
CID 158707690
tert-butyl 3-[(3-chloro-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 172892748
tert-butyl 3-(1,2-benzothiazol-4-yloxy)azetidine-1-carboxylate
CID 134430205
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl 3-[(6-cyano-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 162385936
tert-butyl (3R)-3-[[4-(2-trimethylsilylethynyl)-3-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 175987200
tert-butyl 3-(5-chloro-2-iodophenoxy)azetidine-1-carboxylate
CID 175686853
tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
CID 24902669
tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 178112450
tert-butyl 5-(3-isothiocyanato-4-pyridinyl)-7-methyl-2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazole-3-carboxylate
CID 90236324
tert-butyl 3-isoquinolin-5-yloxy-4-phenylpyrrolidine-1-carboxylate
CID 175367131
tert-butyl 3-(4-bromopyrimidin-2-yl)oxyazetidine-1-carboxylate
CID 146082239

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate (CID 89157826) is tert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ccncc2N=C=S)C1.
What is the InChIKey of tert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate?
The InChIKey is QRTOMFYVHUDITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-14(2,3)20-13(18)17-7-10(8-17)19-12-4-5-15-6-11(12)16-9-21/h4-6,10H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate?
tert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate has a molecular weight of 307.38 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-isothiocyanato-4-pyridinyl)oxy]azetidine-1-carboxylate is sourced from PubChem (CID 89157826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).