(2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one

C17H18N2O6 — CID 847478

IUPAC(2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O6/c1-10(20)14-15(11-4-2-5-12(8-11)19(23)24)18(17(22)16(14)21)9-13-6-3-7-25-13/h2,4-5,8,13,15,21H,3,6-7,9H2,1H3/t13-,15+/m0/s1
InChIKeyAGBBFQVUQLAPOB-DZGCQCFKSA-N
MW346.34 g/mol
LogP2.06
Rot. Bonds5

About (2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one

(2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one (PubChem CID 847478) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is (2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
PubChem CID847478
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name(2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O6/c1-10(20)14-15(11-4-2-5-12(8-11)19(23)24)18(17(22)16(14)21)9-13-6-3-7-25-13/h2,4-5,8,13,15,21H,3,6-7,9H2,1H3/t13-,15+/m0/s1
InChIKeyAGBBFQVUQLAPOB-DZGCQCFKSA-N
XLogP2.06
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(2R)-3-acetyl-4-hydroxy-2-(4-hydroxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847486
(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 847442
(2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 790624
(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 1364706
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 98387277
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylphenyl)-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 108619228
3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 43859765
3-(furan-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-2H-pyrrol-5-one
CID 108619251
(2S)-3-acetyl-1-(4-fluorophenyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 1037729
(2R)-2-(3-chlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2R)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 1033351
(2S)-2-(3-bromophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one
CID 1033324
2-(4-ethylphenyl)-4-hydroxy-1-(oxolan-2-ylmethyl)-3-propanoyl-2H-pyrrol-5-one
CID 108649303

Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one (CID 847478) is (2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
The InChIKey is AGBBFQVUQLAPOB-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-10(20)14-15(11-4-2-5-12(8-11)19(23)24)18(17(22)16(14)21)9-13-6-3-7-25-13/h2,4-5,8,13,15,21H,3,6-7,9H2,1H3/t13-,15+/m0/s1.
What are the key properties of (2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one?
(2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one has a molecular weight of 346.34 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetyl-4-hydroxy-2-(3-nitrophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 847478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).