methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate

C14H13NO6 — CID 71734741

IUPACmethyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate
SMILESCOC(=O)C1=C(C)OC(=O)C[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO6/c1-8-13(14(17)20-2)11(7-12(16)21-8)9-4-3-5-10(6-9)15(18)19/h3-6,11H,7H2,1-2H3/t11-/m1/s1
InChIKeyYVZBGIXOURKYGD-LLVKDONJSA-N
MW291.26 g/mol
LogP2.07
Rot. Bonds3

About methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate

methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate (PubChem CID 71734741) has the molecular formula C14H13NO6 and a molecular weight of 291.26 g/mol. Its IUPAC name is methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate
PubChem CID71734741
Molecular FormulaC14H13NO6
Molecular Weight291.26 g/mol
Exact Mass291.07
IUPAC Namemethyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate
SMILESCOC(=O)C1=C(C)OC(=O)C[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H13NO6/c1-8-13(14(17)20-2)11(7-12(16)21-8)9-4-3-5-10(6-9)15(18)19/h3-6,11H,7H2,1-2H3/t11-/m1/s1
InChIKeyYVZBGIXOURKYGD-LLVKDONJSA-N
XLogP2.07
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.07
H-Bond Donors ≤ 50
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

methyl (4S)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 772402
methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 748134
methyl (6S)-4-methyl-6-(3-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449145
ethyl (4S)-1-[(5-methoxycarbonylfuran-2-yl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 93331639
methyl 2-amino-4-methyl-6-(3-nitrophenyl)-6H-1,3-thiazine-5-carboxylate
CID 72725481
4-acetyl-5-(3-nitrophenyl)oxolan-2-one
CID 3068265
methyl 6-(methoxymethyl)-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110273791
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 54683855
[(2R)-butan-2-yl] (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 27516774
9-(3-nitrophenyl)-2-propan-2-ylidene-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 86207609
methyl 5-(3-aminooxy-3-oxopropanoyl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 67707781

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate?
The IUPAC name of methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate (CID 71734741) is methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate.
What is the SMILES notation for methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate?
The canonical SMILES for methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate is COC(=O)C1=C(C)OC(=O)C[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate?
The InChIKey is YVZBGIXOURKYGD-LLVKDONJSA-N. The full InChI is InChI=1S/C14H13NO6/c1-8-13(14(17)20-2)11(7-12(16)21-8)9-4-3-5-10(6-9)15(18)19/h3-6,11H,7H2,1-2H3/t11-/m1/s1.
What are the key properties of methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate?
methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate has a molecular weight of 291.26 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate is sourced from PubChem (CID 71734741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).