tert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate

C30H36N6O8 — CID 157300525

IUPACtert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(N)cc2C#N)C1.CC(C)(C)OC(=O)N1CC(Oc2ccc([N+](=O)[O-])cc2C#N)C1
InChIInChI=1S/C15H17N3O5.C15H19N3O3/c1-15(2,3)23-14(19)17-8-12(9-17)22-13-5-4-11(18(20)21)6-10(13)7-16;1-15(2,3)21-14(19)18-8-12(9-18)20-13-5-4-11(17)6-10(13)7-16/h4-6,12H,8-9H2,1-3H3;4-6,12H,8-9,17H2,1-3H3
InChIKeyBBVQXKHZGCARJA-UHFFFAOYSA-N
MW608.65 g/mol
LogP4.60
Rot. Bonds5

About tert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate

tert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate (PubChem CID 157300525) has the molecular formula C30H36N6O8 and a molecular weight of 608.65 g/mol. Its IUPAC name is tert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate
PubChem CID157300525
Molecular FormulaC30H36N6O8
Molecular Weight608.65 g/mol
Exact Mass608.26
IUPAC Nametert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccc(N)cc2C#N)C1.CC(C)(C)OC(=O)N1CC(Oc2ccc([N+](=O)[O-])cc2C#N)C1
InChIInChI=1S/C15H17N3O5.C15H19N3O3/c1-15(2,3)23-14(19)17-8-12(9-17)22-13-5-4-11(18(20)21)6-10(13)7-16;1-15(2,3)21-14(19)18-8-12(9-18)20-13-5-4-11(17)6-10(13)7-16/h4-6,12H,8-9H2,1-3H3;4-6,12H,8-9,17H2,1-3H3
InChIKeyBBVQXKHZGCARJA-UHFFFAOYSA-N
XLogP4.60
TPSA194.28 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.65
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Related Compounds

tert-butyl (3S)-3-(3-cyano-4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 166538428
tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate
CID 178092530
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
2-(3,4-dimethylcyclohexyl)oxy-5-nitrobenzonitrile
CID 115501565
tert-butyl 3-(4-amino-3-cyanophenyl)azetidine-1-carboxylate
CID 178068854
5-nitro-2-(oxetan-3-yloxy)benzonitrile
CID 86704472
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl 3-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate
CID 140760830
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
tert-butyl (3S)-3-(4-carbamoyl-2-nitrophenoxy)piperidine-1-carboxylate
CID 86635655
tert-butyl 3-[(6-cyano-3-pyridinyl)oxy]azetidine-1-carboxylate
CID 162385936

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate (CID 157300525) is tert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ccc(N)cc2C#N)C1.CC(C)(C)OC(=O)N1CC(Oc2ccc([N+](=O)[O-])cc2C#N)C1.
What is the InChIKey of tert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate?
The InChIKey is BBVQXKHZGCARJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5.C15H19N3O3/c1-15(2,3)23-14(19)17-8-12(9-17)22-13-5-4-11(18(20)21)6-10(13)7-16;1-15(2,3)21-14(19)18-8-12(9-18)20-13-5-4-11(17)6-10(13)7-16/h4-6,12H,8-9H2,1-3H3;4-6,12H,8-9,17H2,1-3H3.
What are the key properties of tert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate?
tert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate has a molecular weight of 608.65 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-amino-2-cyanophenoxy)azetidine-1-carboxylate;tert-butyl 3-(2-cyano-4-nitrophenoxy)azetidine-1-carboxylate is sourced from PubChem (CID 157300525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).