methyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate

C14H14FNO5 — CID 126653300

IUPACmethyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate
SMILESCOC(=O)C(C)[C@@H](C[N+](=O)[O-])c1cc2ccoc2cc1F
InChIInChI=1S/C14H14FNO5/c1-8(14(17)20-2)11(7-16(18)19)10-5-9-3-4-21-13(9)6-12(10)15/h3-6,8,11H,7H2,1-2H3/t8?,11-/m1/s1
InChIKeyIAGOSSUAMVAKOS-QHDYGNBISA-N
MW295.27 g/mol
LogP2.74
Rot. Bonds5

About methyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate

methyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate (PubChem CID 126653300) has the molecular formula C14H14FNO5 and a molecular weight of 295.27 g/mol. Its IUPAC name is methyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate
PubChem CID126653300
Molecular FormulaC14H14FNO5
Molecular Weight295.27 g/mol
Exact Mass295.09
IUPAC Namemethyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate
SMILESCOC(=O)C(C)[C@@H](C[N+](=O)[O-])c1cc2ccoc2cc1F
InChIInChI=1S/C14H14FNO5/c1-8(14(17)20-2)11(7-16(18)19)10-5-9-3-4-21-13(9)6-12(10)15/h3-6,8,11H,7H2,1-2H3/t8?,11-/m1/s1
InChIKeyIAGOSSUAMVAKOS-QHDYGNBISA-N
XLogP2.74
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 52.74
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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Related Compounds

methyl (3R)-3-(2-fluoro-4-methylphenyl)-2-methyl-4-nitrobutanoate
CID 126653282
methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate
CID 126653305
carbon dioxide;methyl (3R)-3-(2,4-dimethylphenyl)-2-methyl-4-nitrobutanoate
CID 160557377
methyl (3S)-3-(3-fluoro-5-methyl-2-pyridinyl)-2-methyl-4-nitrobutanoate
CID 126653293
carbon dioxide;methyl (3R)-3-(1-benzyl-6-fluoro-2,3-dihydroindol-5-yl)-2-methyl-4-nitrobutanoate
CID 162144705
dimethyl 2-[(1R)-1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate
CID 122583077
dimethyl 2-[1-(7-fluoro-3,4-dihydro-2H-chromen-6-yl)-2-nitroethyl]propanedioate
CID 126669435
3-(2-fluorophenyl)-2-methoxycarbonyl-4-nitrobutanoic acid
CID 69369138
carbon dioxide;methyl (3R)-2-methyl-3-(6-methyl-3-pyridinyl)-4-nitrobutanoate
CID 162137770
methyl 2-(6-fluoro-1-benzofuran-7-yl)-2-hydroxyacetate
CID 117321227
methyl 2-amino-3-(1-benzofuran-5-yl)propanoate
CID 170883536
diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
CID 102106130

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate?
The IUPAC name of methyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate (CID 126653300) is methyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate.
What is the SMILES notation for methyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate?
The canonical SMILES for methyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate is COC(=O)C(C)[C@@H](C[N+](=O)[O-])c1cc2ccoc2cc1F.
What is the InChIKey of methyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate?
The InChIKey is IAGOSSUAMVAKOS-QHDYGNBISA-N. The full InChI is InChI=1S/C14H14FNO5/c1-8(14(17)20-2)11(7-16(18)19)10-5-9-3-4-21-13(9)6-12(10)15/h3-6,8,11H,7H2,1-2H3/t8?,11-/m1/s1.
What are the key properties of methyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate?
methyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate has a molecular weight of 295.27 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(6-fluoro-1-benzofuran-5-yl)-2-methyl-4-nitrobutanoate is sourced from PubChem (CID 126653300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).