(4-nitrophenyl) 3-[4-[2-(pyrrolidine-2-carbonylamino)ethyl]phenoxy]propanoate

C22H25N3O6 — CID 177441084

IUPAC(4-nitrophenyl) 3-[4-[2-(pyrrolidine-2-carbonylamino)ethyl]phenoxy]propanoate
SMILESO=C(CCOc1ccc(CCNC(=O)C2CCCN2)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25N3O6/c26-21(31-19-9-5-17(6-10-19)25(28)29)12-15-30-18-7-3-16(4-8-18)11-14-24-22(27)20-2-1-13-23-20/h3-10,20,23H,1-2,11-15H2,(H,24,27)
InChIKeyZGNSMMBYGYNONF-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.38
Rot. Bonds10

About (4-nitrophenyl) 3-[4-[2-(pyrrolidine-2-carbonylamino)ethyl]phenoxy]propanoate

(4-nitrophenyl) 3-[4-[2-(pyrrolidine-2-carbonylamino)ethyl]phenoxy]propanoate (PubChem CID 177441084) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is (4-nitrophenyl) 3-[4-[2-(pyrrolidine-2-carbonylamino)ethyl]phenoxy]propanoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-[4-[2-(pyrrolidine-2-carbonylamino)ethyl]phenoxy]propanoate
PubChem CID177441084
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name(4-nitrophenyl) 3-[4-[2-(pyrrolidine-2-carbonylamino)ethyl]phenoxy]propanoate
SMILESO=C(CCOc1ccc(CCNC(=O)C2CCCN2)cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25N3O6/c26-21(31-19-9-5-17(6-10-19)25(28)29)12-15-30-18-7-3-16(4-8-18)11-14-24-22(27)20-2-1-13-23-20/h3-10,20,23H,1-2,11-15H2,(H,24,27)
InChIKeyZGNSMMBYGYNONF-UHFFFAOYSA-N
XLogP2.38
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-[4-[2-(pyrrolidine-2-carbonylamino)ethyl]phenoxy]propanoate?
The IUPAC name of (4-nitrophenyl) 3-[4-[2-(pyrrolidine-2-carbonylamino)ethyl]phenoxy]propanoate (CID 177441084) is (4-nitrophenyl) 3-[4-[2-(pyrrolidine-2-carbonylamino)ethyl]phenoxy]propanoate.
What is the SMILES notation for (4-nitrophenyl) 3-[4-[2-(pyrrolidine-2-carbonylamino)ethyl]phenoxy]propanoate?
The canonical SMILES for (4-nitrophenyl) 3-[4-[2-(pyrrolidine-2-carbonylamino)ethyl]phenoxy]propanoate is O=C(CCOc1ccc(CCNC(=O)C2CCCN2)cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 3-[4-[2-(pyrrolidine-2-carbonylamino)ethyl]phenoxy]propanoate?
The InChIKey is ZGNSMMBYGYNONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c26-21(31-19-9-5-17(6-10-19)25(28)29)12-15-30-18-7-3-16(4-8-18)11-14-24-22(27)20-2-1-13-23-20/h3-10,20,23H,1-2,11-15H2,(H,24,27).
What are the key properties of (4-nitrophenyl) 3-[4-[2-(pyrrolidine-2-carbonylamino)ethyl]phenoxy]propanoate?
(4-nitrophenyl) 3-[4-[2-(pyrrolidine-2-carbonylamino)ethyl]phenoxy]propanoate has a molecular weight of 427.46 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-[4-[2-(pyrrolidine-2-carbonylamino)ethyl]phenoxy]propanoate is sourced from PubChem (CID 177441084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).