methyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate

C12H13BrFNO3 — CID 126662488

IUPACmethyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1CNc2cc(Br)c(F)cc2O1
InChIInChI=1S/C12H13BrFNO3/c1-17-12(16)3-2-7-6-15-10-4-8(13)9(14)5-11(10)18-7/h4-5,7,15H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyZNTHKNLIHJNSKT-ZETCQYMHSA-N
MW318.14 g/mol
LogP2.71
Rot. Bonds3

About methyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate

methyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate (PubChem CID 126662488) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is methyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
PubChem CID126662488
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Namemethyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
SMILESCOC(=O)CC[C@H]1CNc2cc(Br)c(F)cc2O1
InChIInChI=1S/C12H13BrFNO3/c1-17-12(16)3-2-7-6-15-10-4-8(13)9(14)5-11(10)18-7/h4-5,7,15H,2-3,6H2,1H3/t7-/m0/s1
InChIKeyZNTHKNLIHJNSKT-ZETCQYMHSA-N
XLogP2.71
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate (CID 126662488) is methyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate is COC(=O)CC[C@H]1CNc2cc(Br)c(F)cc2O1.
What is the InChIKey of methyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate?
The InChIKey is ZNTHKNLIHJNSKT-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-17-12(16)3-2-7-6-15-10-4-8(13)9(14)5-11(10)18-7/h4-5,7,15H,2-3,6H2,1H3/t7-/m0/s1.
What are the key properties of methyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate?
methyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate has a molecular weight of 318.14 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-6-bromo-7-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate is sourced from PubChem (CID 126662488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).