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

C18H24BrNO4 — CID 59635783

IUPAC3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoic acid
SMILESCC(C)C1(CCC(=O)O)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C18H24BrNO4/c1-12(2)18(9-8-16(21)22)10-11-20(17(23)24-18)13(3)14-4-6-15(19)7-5-14/h4-7,12-13H,8-11H2,1-3H3,(H,21,22)/t13-,18?/m0/s1
InChIKeyGAKHBTLASBRHHV-FVRDMJKUSA-N
MW398.30 g/mol
LogP4.61
Rot. Bonds6

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

3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoic acid (PubChem CID 59635783) has the molecular formula C18H24BrNO4 and a molecular weight of 398.30 g/mol. Its IUPAC name is 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoic acid
PubChem CID59635783
Molecular FormulaC18H24BrNO4
Molecular Weight398.30 g/mol
Exact Mass397.09
IUPAC Name3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoic acid
SMILESCC(C)C1(CCC(=O)O)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C18H24BrNO4/c1-12(2)18(9-8-16(21)22)10-11-20(17(23)24-18)13(3)14-4-6-15(19)7-5-14/h4-7,12-13H,8-11H2,1-3H3,(H,21,22)/t13-,18?/m0/s1
InChIKeyGAKHBTLASBRHHV-FVRDMJKUSA-N
XLogP4.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoic acid?
The IUPAC name of 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoic acid (CID 59635783) is 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoic acid.
What is the SMILES notation for 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoic acid?
The canonical SMILES for 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoic acid is CC(C)C1(CCC(=O)O)CCN([C@@H](C)c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoic acid?
The InChIKey is GAKHBTLASBRHHV-FVRDMJKUSA-N. The full InChI is InChI=1S/C18H24BrNO4/c1-12(2)18(9-8-16(21)22)10-11-20(17(23)24-18)13(3)14-4-6-15(19)7-5-14/h4-7,12-13H,8-11H2,1-3H3,(H,21,22)/t13-,18?/m0/s1.
What are the key properties of 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoic acid?
3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoic acid has a molecular weight of 398.30 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S)-1-(4-bromophenyl)ethyl]-2-oxo-6-propan-2-yl-1,3-oxazinan-6-yl]propanoic acid is sourced from PubChem (CID 59635783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).