ethyl (2R)-3-(4-fluoro-2-nitrophenyl)-2-methylpropanoate

C12H14FNO4 — CID 58336223

IUPACethyl (2R)-3-(4-fluoro-2-nitrophenyl)-2-methylpropanoate
SMILESCCOC(=O)[C@H](C)Cc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14FNO4/c1-3-18-12(15)8(2)6-9-4-5-10(13)7-11(9)14(16)17/h4-5,7-8H,3,6H2,1-2H3/t8-/m1/s1
InChIKeyAQKFLWRBFFJDND-MRVPVSSYSA-N
MW255.24 g/mol
LogP2.48
Rot. Bonds5

About ethyl (2R)-3-(4-fluoro-2-nitrophenyl)-2-methylpropanoate

ethyl (2R)-3-(4-fluoro-2-nitrophenyl)-2-methylpropanoate (PubChem CID 58336223) has the molecular formula C12H14FNO4 and a molecular weight of 255.24 g/mol. Its IUPAC name is ethyl (2R)-3-(4-fluoro-2-nitrophenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-(4-fluoro-2-nitrophenyl)-2-methylpropanoate
PubChem CID58336223
Molecular FormulaC12H14FNO4
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC Nameethyl (2R)-3-(4-fluoro-2-nitrophenyl)-2-methylpropanoate
SMILESCCOC(=O)[C@H](C)Cc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14FNO4/c1-3-18-12(15)8(2)6-9-4-5-10(13)7-11(9)14(16)17/h4-5,7-8H,3,6H2,1-2H3/t8-/m1/s1
InChIKeyAQKFLWRBFFJDND-MRVPVSSYSA-N
XLogP2.48
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.48
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 ethyl (2R)-3-(4-fluoro-2-nitrophenyl)-2-methylpropanoate?
The IUPAC name of ethyl (2R)-3-(4-fluoro-2-nitrophenyl)-2-methylpropanoate (CID 58336223) is ethyl (2R)-3-(4-fluoro-2-nitrophenyl)-2-methylpropanoate.
What is the SMILES notation for ethyl (2R)-3-(4-fluoro-2-nitrophenyl)-2-methylpropanoate?
The canonical SMILES for ethyl (2R)-3-(4-fluoro-2-nitrophenyl)-2-methylpropanoate is CCOC(=O)[C@H](C)Cc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of ethyl (2R)-3-(4-fluoro-2-nitrophenyl)-2-methylpropanoate?
The InChIKey is AQKFLWRBFFJDND-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14FNO4/c1-3-18-12(15)8(2)6-9-4-5-10(13)7-11(9)14(16)17/h4-5,7-8H,3,6H2,1-2H3/t8-/m1/s1.
What are the key properties of ethyl (2R)-3-(4-fluoro-2-nitrophenyl)-2-methylpropanoate?
ethyl (2R)-3-(4-fluoro-2-nitrophenyl)-2-methylpropanoate has a molecular weight of 255.24 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-(4-fluoro-2-nitrophenyl)-2-methylpropanoate is sourced from PubChem (CID 58336223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).