ethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate

C15H17NO6 — CID 53259142

IUPACethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C15H17NO6/c1-4-21-15(17)12-9(2)22-14(16(18)19)13(12)10-5-7-11(20-3)8-6-10/h5-8,13-14H,4H2,1-3H3/t13-,14-/m1/s1
InChIKeyHEXAYAUDDPXKOW-ZIAGYGMSSA-N
MW307.30 g/mol
LogP2.25
Rot. Bonds5

About ethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate

ethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate (PubChem CID 53259142) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is ethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate
PubChem CID53259142
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Nameethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate
SMILESCCOC(=O)C1=C(C)O[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C15H17NO6/c1-4-21-15(17)12-9(2)22-14(16(18)19)13(12)10-5-7-11(20-3)8-6-10/h5-8,13-14H,4H2,1-3H3/t13-,14-/m1/s1
InChIKeyHEXAYAUDDPXKOW-ZIAGYGMSSA-N
XLogP2.25
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 52.25
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

ethyl (4S,5S,6R)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate
CID 166440093
ethyl (4S,5S,6S)-4-(4-methoxyphenyl)-5-nitro-6-phenylcyclohexene-1-carboxylate
CID 166439920
ethyl (4S)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate
CID 132547002
diethyl (4S)-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 7073063
ethyl 5-acetamido-3-(4-methoxyphenyl)-2-methyl-2,3-dihydrothiophene-4-carboxylate
CID 70967319
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
(4R,5R)-4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 14638130
diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 21373629
diethyl (4S)-2-amino-6-methyl-4-(4-nitrophenyl)-4H-pyran-3,5-dicarboxylate
CID 1376731
ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 793344
diethyl 6-methoxyazulene-1,3-dicarboxylate
CID 101063451
ethyl 5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 4888030

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate (CID 53259142) is ethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate is CCOC(=O)C1=C(C)O[C@@H]([N+](=O)[O-])[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate?
The InChIKey is HEXAYAUDDPXKOW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H17NO6/c1-4-21-15(17)12-9(2)22-14(16(18)19)13(12)10-5-7-11(20-3)8-6-10/h5-8,13-14H,4H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate?
ethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate has a molecular weight of 307.30 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-(4-methoxyphenyl)-5-methyl-2-nitro-2,3-dihydrofuran-4-carboxylate is sourced from PubChem (CID 53259142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).