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

C14H13BrO5 — CID 7395561

IUPAC[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESC[C@H](OC(=O)C1=COCCO1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H13BrO5/c1-9(13(16)10-2-4-11(15)5-3-10)20-14(17)12-8-18-6-7-19-12/h2-5,8-9H,6-7H2,1H3/t9-/m0/s1
InChIKeyKTRQRHHMFIZIFS-VIFPVBQESA-N
MW341.16 g/mol
LogP2.45
Rot. Bonds4

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

[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 7395561) has the molecular formula C14H13BrO5 and a molecular weight of 341.16 g/mol. Its IUPAC name is [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID7395561
Molecular FormulaC14H13BrO5
Molecular Weight341.16 g/mol
Exact Mass339.99
IUPAC Name[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESC[C@H](OC(=O)C1=COCCO1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H13BrO5/c1-9(13(16)10-2-4-11(15)5-3-10)20-14(17)12-8-18-6-7-19-12/h2-5,8-9H,6-7H2,1H3/t9-/m0/s1
InChIKeyKTRQRHHMFIZIFS-VIFPVBQESA-N
XLogP2.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.16
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2631249
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8763076
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889661
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 7395559
methyl 5-[(2R)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8763300
ethyl 5-[(2S)-2-(2,3-dihydro-1,4-dioxine-5-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8763261
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2649921
[(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
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017584
[1-(4-bromophenyl)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519621
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991804

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 7395561) is [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is C[C@H](OC(=O)C1=COCCO1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is KTRQRHHMFIZIFS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13BrO5/c1-9(13(16)10-2-4-11(15)5-3-10)20-14(17)12-8-18-6-7-19-12/h2-5,8-9H,6-7H2,1H3/t9-/m0/s1.
What are the key properties of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 341.16 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 7395561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).