tert-butyl 3-[(5-chloro-6-fluoro-3-nitro-2-pyridinyl)oxy]azetidine-1-carboxylate;propane

C16H23ClFN3O5 — CID 156803033

IUPACtert-butyl 3-[(5-chloro-6-fluoro-3-nitro-2-pyridinyl)oxy]azetidine-1-carboxylate;propane
SMILESCC(C)(C)OC(=O)N1CC(Oc2nc(F)c(Cl)cc2[N+](=O)[O-])C1.CCC
InChIInChI=1S/C13H15ClFN3O5.C3H8/c1-13(2,3)23-12(19)17-5-7(6-17)22-11-9(18(20)21)4-8(14)10(15)16-11;1-3-2/h4,7H,5-6H2,1-3H3;3H2,1-2H3
InChIKeyKVONMOJFFFQNAA-UHFFFAOYSA-N
MW391.83 g/mol
LogP4.20
Rot. Bonds3

About tert-butyl 3-[(5-chloro-6-fluoro-3-nitro-2-pyridinyl)oxy]azetidine-1-carboxylate;propane

tert-butyl 3-[(5-chloro-6-fluoro-3-nitro-2-pyridinyl)oxy]azetidine-1-carboxylate;propane (PubChem CID 156803033) has the molecular formula C16H23ClFN3O5 and a molecular weight of 391.83 g/mol. Its IUPAC name is tert-butyl 3-[(5-chloro-6-fluoro-3-nitro-2-pyridinyl)oxy]azetidine-1-carboxylate;propane.

Molecular Properties

Compound Nametert-butyl 3-[(5-chloro-6-fluoro-3-nitro-2-pyridinyl)oxy]azetidine-1-carboxylate;propane
PubChem CID156803033
Molecular FormulaC16H23ClFN3O5
Molecular Weight391.83 g/mol
Exact Mass391.13
IUPAC Nametert-butyl 3-[(5-chloro-6-fluoro-3-nitro-2-pyridinyl)oxy]azetidine-1-carboxylate;propane
SMILESCC(C)(C)OC(=O)N1CC(Oc2nc(F)c(Cl)cc2[N+](=O)[O-])C1.CCC
InChIInChI=1S/C13H15ClFN3O5.C3H8/c1-13(2,3)23-12(19)17-5-7(6-17)22-11-9(18(20)21)4-8(14)10(15)16-11;1-3-2/h4,7H,5-6H2,1-3H3;3H2,1-2H3
InChIKeyKVONMOJFFFQNAA-UHFFFAOYSA-N
XLogP4.20
TPSA94.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-amino-1-methylpyrazol-3-yl)oxyazetidine-1-carboxylate
CID 167237321
tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate
CID 178092530
tert-butyl 3-(4-fluoro-2-nitrophenoxy)pyrrolidine-1-carboxylate
CID 75993955
tert-butyl 3-(2,4,5-trifluorophenoxy)azetidine-1-carboxylate
CID 24902669
tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]azetidine-1-carboxylate
CID 90358991
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797
tert-butyl (3R)-4-(7-bromo-6-chloro-8-fluoro-3-nitroquinolin-4-yl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 138721296
tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate
CID 146035506
tert-butyl 3-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]azetidine-1-carboxylate
CID 122200799
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
tert-butyl 3-[(2-chloro-4-fluorophenyl)methoxy]azetidine-1-carboxylate
CID 122199847
tert-butyl 3-[(5-bromo-3-methyl-2-pyridinyl)oxy]azetidine-1-carboxylate
CID 138985889

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-chloro-6-fluoro-3-nitro-2-pyridinyl)oxy]azetidine-1-carboxylate;propane?
The IUPAC name of tert-butyl 3-[(5-chloro-6-fluoro-3-nitro-2-pyridinyl)oxy]azetidine-1-carboxylate;propane (CID 156803033) is tert-butyl 3-[(5-chloro-6-fluoro-3-nitro-2-pyridinyl)oxy]azetidine-1-carboxylate;propane.
What is the SMILES notation for tert-butyl 3-[(5-chloro-6-fluoro-3-nitro-2-pyridinyl)oxy]azetidine-1-carboxylate;propane?
The canonical SMILES for tert-butyl 3-[(5-chloro-6-fluoro-3-nitro-2-pyridinyl)oxy]azetidine-1-carboxylate;propane is CC(C)(C)OC(=O)N1CC(Oc2nc(F)c(Cl)cc2[N+](=O)[O-])C1.CCC.
What is the InChIKey of tert-butyl 3-[(5-chloro-6-fluoro-3-nitro-2-pyridinyl)oxy]azetidine-1-carboxylate;propane?
The InChIKey is KVONMOJFFFQNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O5.C3H8/c1-13(2,3)23-12(19)17-5-7(6-17)22-11-9(18(20)21)4-8(14)10(15)16-11;1-3-2/h4,7H,5-6H2,1-3H3;3H2,1-2H3.
What are the key properties of tert-butyl 3-[(5-chloro-6-fluoro-3-nitro-2-pyridinyl)oxy]azetidine-1-carboxylate;propane?
tert-butyl 3-[(5-chloro-6-fluoro-3-nitro-2-pyridinyl)oxy]azetidine-1-carboxylate;propane has a molecular weight of 391.83 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-chloro-6-fluoro-3-nitro-2-pyridinyl)oxy]azetidine-1-carboxylate;propane is sourced from PubChem (CID 156803033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).