[(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C14H15NO5 — CID 2631249

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESC[C@H](OC(=O)C1=COCCO1)C(=O)Nc1ccccc1
InChIInChI=1S/C14H15NO5/c1-10(13(16)15-11-5-3-2-4-6-11)20-14(17)12-9-18-7-8-19-12/h2-6,9-10H,7-8H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyAHZHUJSWDXHRRY-JTQLQIEISA-N
MW277.28 g/mol
LogP1.45
Rot. Bonds4

About [(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2631249) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2631249
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESC[C@H](OC(=O)C1=COCCO1)C(=O)Nc1ccccc1
InChIInChI=1S/C14H15NO5/c1-10(13(16)15-11-5-3-2-4-6-11)20-14(17)12-9-18-7-8-19-12/h2-6,9-10H,7-8H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyAHZHUJSWDXHRRY-JTQLQIEISA-N
XLogP1.45
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395559
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2649921
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 42901224
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395546
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7376519
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825484
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7825485
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8937226
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2646822
[1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 22108903
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2092443
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5161161

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2631249) is [(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is C[C@H](OC(=O)C1=COCCO1)C(=O)Nc1ccccc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is AHZHUJSWDXHRRY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15NO5/c1-10(13(16)15-11-5-3-2-4-6-11)20-14(17)12-9-18-7-8-19-12/h2-6,9-10H,7-8H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 277.28 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2631249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).