[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate

C17H14FNO5 — CID 46629233

IUPAC[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H14FNO5/c1-10(16(20)19-13-4-2-3-12(18)8-13)24-17(21)11-5-6-14-15(7-11)23-9-22-14/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyIBBWQWKXAQMJJY-UHFFFAOYSA-N
MW331.30 g/mol
LogP2.74
Rot. Bonds4

About [1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate

[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate (PubChem CID 46629233) has the molecular formula C17H14FNO5 and a molecular weight of 331.30 g/mol. Its IUPAC name is [1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
PubChem CID46629233
Molecular FormulaC17H14FNO5
Molecular Weight331.30 g/mol
Exact Mass331.09
IUPAC Name[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H14FNO5/c1-10(16(20)19-13-4-2-3-12(18)8-13)24-17(21)11-5-6-14-15(7-11)23-9-22-14/h2-8,10H,9H2,1H3,(H,19,20)
InChIKeyIBBWQWKXAQMJJY-UHFFFAOYSA-N
XLogP2.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556451
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951491
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012015
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562951
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23860226
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556565
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986010
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 2629281
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 42902670
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 1409891
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611228
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851072

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate (CID 46629233) is [1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate is CC(OC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1cccc(F)c1.
What is the InChIKey of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is IBBWQWKXAQMJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO5/c1-10(16(20)19-13-4-2-3-12(18)8-13)24-17(21)11-5-6-14-15(7-11)23-9-22-14/h2-8,10H,9H2,1H3,(H,19,20).
What are the key properties of [1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate?
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 331.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 46629233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).