propan-2-yl 3-(4-fluoroanilino)-2-methyl-2-nitropropanoate

C13H17FN2O4 — CID 139260861

IUPACpropan-2-yl 3-(4-fluoroanilino)-2-methyl-2-nitropropanoate
SMILESCC(C)OC(=O)C(C)(CNc1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-9(2)20-12(17)13(3,16(18)19)8-15-11-6-4-10(14)5-7-11/h4-7,9,15H,8H2,1-3H3
InChIKeyUUTPGLQVPSYRJW-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.22
Rot. Bonds6

About propan-2-yl 3-(4-fluoroanilino)-2-methyl-2-nitropropanoate

propan-2-yl 3-(4-fluoroanilino)-2-methyl-2-nitropropanoate (PubChem CID 139260861) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is propan-2-yl 3-(4-fluoroanilino)-2-methyl-2-nitropropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(4-fluoroanilino)-2-methyl-2-nitropropanoate
PubChem CID139260861
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Namepropan-2-yl 3-(4-fluoroanilino)-2-methyl-2-nitropropanoate
SMILESCC(C)OC(=O)C(C)(CNc1ccc(F)cc1)[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-9(2)20-12(17)13(3,16(18)19)8-15-11-6-4-10(14)5-7-11/h4-7,9,15H,8H2,1-3H3
InChIKeyUUTPGLQVPSYRJW-UHFFFAOYSA-N
XLogP2.22
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.22
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(4-fluoroanilino)-2-methyl-2-nitropropanoate?
The IUPAC name of propan-2-yl 3-(4-fluoroanilino)-2-methyl-2-nitropropanoate (CID 139260861) is propan-2-yl 3-(4-fluoroanilino)-2-methyl-2-nitropropanoate.
What is the SMILES notation for propan-2-yl 3-(4-fluoroanilino)-2-methyl-2-nitropropanoate?
The canonical SMILES for propan-2-yl 3-(4-fluoroanilino)-2-methyl-2-nitropropanoate is CC(C)OC(=O)C(C)(CNc1ccc(F)cc1)[N+](=O)[O-].
What is the InChIKey of propan-2-yl 3-(4-fluoroanilino)-2-methyl-2-nitropropanoate?
The InChIKey is UUTPGLQVPSYRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-9(2)20-12(17)13(3,16(18)19)8-15-11-6-4-10(14)5-7-11/h4-7,9,15H,8H2,1-3H3.
What are the key properties of propan-2-yl 3-(4-fluoroanilino)-2-methyl-2-nitropropanoate?
propan-2-yl 3-(4-fluoroanilino)-2-methyl-2-nitropropanoate has a molecular weight of 284.29 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(4-fluoroanilino)-2-methyl-2-nitropropanoate is sourced from PubChem (CID 139260861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).