(3-aminophenyl) pyrrolidine-1-carboperoxoate

C11H14N2O3 — CID 142786156

IUPAC(3-aminophenyl) pyrrolidine-1-carboperoxoate
SMILESNc1cccc(OOC(=O)N2CCCC2)c1
InChIInChI=1S/C11H14N2O3/c12-9-4-3-5-10(8-9)15-16-11(14)13-6-1-2-7-13/h3-5,8H,1-2,6-7,12H2
InChIKeyNGPDVNFZJGAHSJ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.79
Rot. Bonds2

About (3-aminophenyl) pyrrolidine-1-carboperoxoate

(3-aminophenyl) pyrrolidine-1-carboperoxoate (PubChem CID 142786156) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3-aminophenyl) pyrrolidine-1-carboperoxoate.

Molecular Properties

Compound Name(3-aminophenyl) pyrrolidine-1-carboperoxoate
PubChem CID142786156
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(3-aminophenyl) pyrrolidine-1-carboperoxoate
SMILESNc1cccc(OOC(=O)N2CCCC2)c1
InChIInChI=1S/C11H14N2O3/c12-9-4-3-5-10(8-9)15-16-11(14)13-6-1-2-7-13/h3-5,8H,1-2,6-7,12H2
InChIKeyNGPDVNFZJGAHSJ-UHFFFAOYSA-N
XLogP1.79
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl) pyrrolidine-1-carboperoxoate?
The IUPAC name of (3-aminophenyl) pyrrolidine-1-carboperoxoate (CID 142786156) is (3-aminophenyl) pyrrolidine-1-carboperoxoate.
What is the SMILES notation for (3-aminophenyl) pyrrolidine-1-carboperoxoate?
The canonical SMILES for (3-aminophenyl) pyrrolidine-1-carboperoxoate is Nc1cccc(OOC(=O)N2CCCC2)c1.
What is the InChIKey of (3-aminophenyl) pyrrolidine-1-carboperoxoate?
The InChIKey is NGPDVNFZJGAHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c12-9-4-3-5-10(8-9)15-16-11(14)13-6-1-2-7-13/h3-5,8H,1-2,6-7,12H2.
What are the key properties of (3-aminophenyl) pyrrolidine-1-carboperoxoate?
(3-aminophenyl) pyrrolidine-1-carboperoxoate has a molecular weight of 222.24 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl) pyrrolidine-1-carboperoxoate is sourced from PubChem (CID 142786156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).