tert-butyl 3-[4-(3-amino-4-nitrophenoxy)anilino]azetidine-1-carboxylate

C20H24N4O5 — CID 163265307

IUPACtert-butyl 3-[4-(3-amino-4-nitrophenoxy)anilino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc(Oc3ccc([N+](=O)[O-])c(N)c3)cc2)C1
InChIInChI=1S/C20H24N4O5/c1-20(2,3)29-19(25)23-11-14(12-23)22-13-4-6-15(7-5-13)28-16-8-9-18(24(26)27)17(21)10-16/h4-10,14,22H,11-12,21H2,1-3H3
InChIKeyJYTLADVIKNGJTK-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.00
Rot. Bonds5

About tert-butyl 3-[4-(3-amino-4-nitrophenoxy)anilino]azetidine-1-carboxylate

tert-butyl 3-[4-(3-amino-4-nitrophenoxy)anilino]azetidine-1-carboxylate (PubChem CID 163265307) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is tert-butyl 3-[4-(3-amino-4-nitrophenoxy)anilino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(3-amino-4-nitrophenoxy)anilino]azetidine-1-carboxylate
PubChem CID163265307
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Nametert-butyl 3-[4-(3-amino-4-nitrophenoxy)anilino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc(Oc3ccc([N+](=O)[O-])c(N)c3)cc2)C1
InChIInChI=1S/C20H24N4O5/c1-20(2,3)29-19(25)23-11-14(12-23)22-13-4-6-15(7-5-13)28-16-8-9-18(24(26)27)17(21)10-16/h4-10,14,22H,11-12,21H2,1-3H3
InChIKeyJYTLADVIKNGJTK-UHFFFAOYSA-N
XLogP4.00
TPSA119.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(3-amino-4-nitrophenoxy)anilino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(3-amino-4-nitrophenoxy)anilino]azetidine-1-carboxylate (CID 163265307) is tert-butyl 3-[4-(3-amino-4-nitrophenoxy)anilino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(3-amino-4-nitrophenoxy)anilino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(3-amino-4-nitrophenoxy)anilino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2ccc(Oc3ccc([N+](=O)[O-])c(N)c3)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-(3-amino-4-nitrophenoxy)anilino]azetidine-1-carboxylate?
The InChIKey is JYTLADVIKNGJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-20(2,3)29-19(25)23-11-14(12-23)22-13-4-6-15(7-5-13)28-16-8-9-18(24(26)27)17(21)10-16/h4-10,14,22H,11-12,21H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(3-amino-4-nitrophenoxy)anilino]azetidine-1-carboxylate?
tert-butyl 3-[4-(3-amino-4-nitrophenoxy)anilino]azetidine-1-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(3-amino-4-nitrophenoxy)anilino]azetidine-1-carboxylate is sourced from PubChem (CID 163265307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).