(3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one

C13H15NO4 — CID 102515575

IUPAC(3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one
SMILESO=C1CCOC[C@@H]1[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H15NO4/c15-13-6-7-18-9-12(13)11(8-14(16)17)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m0/s1
InChIKeyQSOOOANGPVEUJV-NWDGAFQWSA-N
MW249.27 g/mol
LogP1.65
Rot. Bonds4

About (3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one

(3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one (PubChem CID 102515575) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one
PubChem CID102515575
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one
SMILESO=C1CCOC[C@@H]1[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H15NO4/c15-13-6-7-18-9-12(13)11(8-14(16)17)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m0/s1
InChIKeyQSOOOANGPVEUJV-NWDGAFQWSA-N
XLogP1.65
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one?
The IUPAC name of (3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one (CID 102515575) is (3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one.
What is the SMILES notation for (3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one?
The canonical SMILES for (3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one is O=C1CCOC[C@@H]1[C@@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one?
The InChIKey is QSOOOANGPVEUJV-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15NO4/c15-13-6-7-18-9-12(13)11(8-14(16)17)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m0/s1.
What are the key properties of (3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one?
(3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one has a molecular weight of 249.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-2-nitro-1-phenylethyl]oxan-4-one is sourced from PubChem (CID 102515575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).