3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid

C21H21BrFNO4 — CID 58109735

IUPAC3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](CCC(=O)O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C21H21BrFNO4/c1-14(15-2-6-17(22)7-3-15)24-13-12-21(28-20(24)27,11-10-19(25)26)16-4-8-18(23)9-5-16/h2-9,14H,10-13H2,1H3,(H,25,26)/t14-,21+/m0/s1
InChIKeyPSWKJODLGPFRLB-LHSJRXKWSA-N
MW450.30 g/mol
LogP5.25
Rot. Bonds6

About 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid

3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid (PubChem CID 58109735) has the molecular formula C21H21BrFNO4 and a molecular weight of 450.30 g/mol. Its IUPAC name is 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
PubChem CID58109735
Molecular FormulaC21H21BrFNO4
Molecular Weight450.30 g/mol
Exact Mass449.06
IUPAC Name3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid
SMILESC[C@@H](c1ccc(Br)cc1)N1CC[C@](CCC(=O)O)(c2ccc(F)cc2)OC1=O
InChIInChI=1S/C21H21BrFNO4/c1-14(15-2-6-17(22)7-3-15)24-13-12-21(28-20(24)27,11-10-19(25)26)16-4-8-18(23)9-5-16/h2-9,14H,10-13H2,1H3,(H,25,26)/t14-,21+/m0/s1
InChIKeyPSWKJODLGPFRLB-LHSJRXKWSA-N
XLogP5.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.30
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid?
The IUPAC name of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid (CID 58109735) is 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid.
What is the SMILES notation for 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid?
The canonical SMILES for 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid is C[C@@H](c1ccc(Br)cc1)N1CC[C@](CCC(=O)O)(c2ccc(F)cc2)OC1=O.
What is the InChIKey of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid?
The InChIKey is PSWKJODLGPFRLB-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H21BrFNO4/c1-14(15-2-6-17(22)7-3-15)24-13-12-21(28-20(24)27,11-10-19(25)26)16-4-8-18(23)9-5-16/h2-9,14H,10-13H2,1H3,(H,25,26)/t14-,21+/m0/s1.
What are the key properties of 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid?
3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid has a molecular weight of 450.30 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6R)-3-[(1S)-1-(4-bromophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-1,3-oxazinan-6-yl]propanoic acid is sourced from PubChem (CID 58109735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).