4-[[3-(4-nitrophenoxy)azetidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

C17H21N3O6 — CID 122024228

IUPAC4-[[3-(4-nitrophenoxy)azetidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CC(Oc3ccc([N+](=O)[O-])cc3)C2)CC1
InChIInChI=1S/C17H21N3O6/c21-16(22)11-1-3-12(4-2-11)18-17(23)19-9-15(10-19)26-14-7-5-13(6-8-14)20(24)25/h5-8,11-12,15H,1-4,9-10H2,(H,18,23)(H,21,22)
InChIKeyJERTUZLRSDOBJL-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.01
Rot. Bonds5

About 4-[[3-(4-nitrophenoxy)azetidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[3-(4-nitrophenoxy)azetidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 122024228) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-[[3-(4-nitrophenoxy)azetidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(4-nitrophenoxy)azetidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID122024228
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name4-[[3-(4-nitrophenoxy)azetidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CC(Oc3ccc([N+](=O)[O-])cc3)C2)CC1
InChIInChI=1S/C17H21N3O6/c21-16(22)11-1-3-12(4-2-11)18-17(23)19-9-15(10-19)26-14-7-5-13(6-8-14)20(24)25/h5-8,11-12,15H,1-4,9-10H2,(H,18,23)(H,21,22)
InChIKeyJERTUZLRSDOBJL-UHFFFAOYSA-N
XLogP2.01
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-[[3-(4-nitrophenoxy)azetidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-(4-nitrophenoxy)azetidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 122024228) is 4-[[3-(4-nitrophenoxy)azetidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(4-nitrophenoxy)azetidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-(4-nitrophenoxy)azetidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N2CC(Oc3ccc([N+](=O)[O-])cc3)C2)CC1.
What is the InChIKey of 4-[[3-(4-nitrophenoxy)azetidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is JERTUZLRSDOBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c21-16(22)11-1-3-12(4-2-11)18-17(23)19-9-15(10-19)26-14-7-5-13(6-8-14)20(24)25/h5-8,11-12,15H,1-4,9-10H2,(H,18,23)(H,21,22).
What are the key properties of 4-[[3-(4-nitrophenoxy)azetidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[3-(4-nitrophenoxy)azetidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 363.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-nitrophenoxy)azetidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122024228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).