(4-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate

C17H15FN2O5 — CID 67354450

IUPAC(4-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCO[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C17H15FN2O5/c18-13-3-1-2-12(10-13)16-11-19(8-9-24-16)17(21)25-15-6-4-14(5-7-15)20(22)23/h1-7,10,16H,8-9,11H2/t16-/m1/s1
InChIKeyRZLLLDQZPUHABZ-MRXNPFEDSA-N
MW346.31 g/mol
LogP3.31
Rot. Bonds3

About (4-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate

(4-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate (PubChem CID 67354450) has the molecular formula C17H15FN2O5 and a molecular weight of 346.31 g/mol. Its IUPAC name is (4-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate
PubChem CID67354450
Molecular FormulaC17H15FN2O5
Molecular Weight346.31 g/mol
Exact Mass346.10
IUPAC Name(4-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCO[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C17H15FN2O5/c18-13-3-1-2-12(10-13)16-11-19(8-9-24-16)17(21)25-15-6-4-14(5-7-15)20(22)23/h1-7,10,16H,8-9,11H2/t16-/m1/s1
InChIKeyRZLLLDQZPUHABZ-MRXNPFEDSA-N
XLogP3.31
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
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-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate?
The IUPAC name of (4-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate (CID 67354450) is (4-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate?
The canonical SMILES for (4-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCO[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (4-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate?
The InChIKey is RZLLLDQZPUHABZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H15FN2O5/c18-13-3-1-2-12(10-13)16-11-19(8-9-24-16)17(21)25-15-6-4-14(5-7-15)20(22)23/h1-7,10,16H,8-9,11H2/t16-/m1/s1.
What are the key properties of (4-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate?
(4-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate has a molecular weight of 346.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2S)-2-(3-fluorophenyl)morpholine-4-carboxylate is sourced from PubChem (CID 67354450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).