3-[3-[1-(4-bromophenyl)ethyl]-6-ethyl-2-oxo-1,3-oxazinan-6-yl]propyl methanesulfonate

C18H26BrNO5S — CID 91091279

IUPAC3-[3-[1-(4-bromophenyl)ethyl]-6-ethyl-2-oxo-1,3-oxazinan-6-yl]propyl methanesulfonate
SMILESCCC1(CCCOS(C)(=O)=O)CCN(C(C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C18H26BrNO5S/c1-4-18(10-5-13-24-26(3,22)23)11-12-20(17(21)25-18)14(2)15-6-8-16(19)9-7-15/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyRCXQFUMCZOGEMS-UHFFFAOYSA-N
MW448.38 g/mol
LogP4.26
Rot. Bonds8

About 3-[3-[1-(4-bromophenyl)ethyl]-6-ethyl-2-oxo-1,3-oxazinan-6-yl]propyl methanesulfonate

3-[3-[1-(4-bromophenyl)ethyl]-6-ethyl-2-oxo-1,3-oxazinan-6-yl]propyl methanesulfonate (PubChem CID 91091279) has the molecular formula C18H26BrNO5S and a molecular weight of 448.38 g/mol. Its IUPAC name is 3-[3-[1-(4-bromophenyl)ethyl]-6-ethyl-2-oxo-1,3-oxazinan-6-yl]propyl methanesulfonate.

Molecular Properties

Compound Name3-[3-[1-(4-bromophenyl)ethyl]-6-ethyl-2-oxo-1,3-oxazinan-6-yl]propyl methanesulfonate
PubChem CID91091279
Molecular FormulaC18H26BrNO5S
Molecular Weight448.38 g/mol
Exact Mass447.07
IUPAC Name3-[3-[1-(4-bromophenyl)ethyl]-6-ethyl-2-oxo-1,3-oxazinan-6-yl]propyl methanesulfonate
SMILESCCC1(CCCOS(C)(=O)=O)CCN(C(C)c2ccc(Br)cc2)C(=O)O1
InChIInChI=1S/C18H26BrNO5S/c1-4-18(10-5-13-24-26(3,22)23)11-12-20(17(21)25-18)14(2)15-6-8-16(19)9-7-15/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyRCXQFUMCZOGEMS-UHFFFAOYSA-N
XLogP4.26
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(4-bromophenyl)ethyl]-6-ethyl-2-oxo-1,3-oxazinan-6-yl]propyl methanesulfonate?
The IUPAC name of 3-[3-[1-(4-bromophenyl)ethyl]-6-ethyl-2-oxo-1,3-oxazinan-6-yl]propyl methanesulfonate (CID 91091279) is 3-[3-[1-(4-bromophenyl)ethyl]-6-ethyl-2-oxo-1,3-oxazinan-6-yl]propyl methanesulfonate.
What is the SMILES notation for 3-[3-[1-(4-bromophenyl)ethyl]-6-ethyl-2-oxo-1,3-oxazinan-6-yl]propyl methanesulfonate?
The canonical SMILES for 3-[3-[1-(4-bromophenyl)ethyl]-6-ethyl-2-oxo-1,3-oxazinan-6-yl]propyl methanesulfonate is CCC1(CCCOS(C)(=O)=O)CCN(C(C)c2ccc(Br)cc2)C(=O)O1.
What is the InChIKey of 3-[3-[1-(4-bromophenyl)ethyl]-6-ethyl-2-oxo-1,3-oxazinan-6-yl]propyl methanesulfonate?
The InChIKey is RCXQFUMCZOGEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO5S/c1-4-18(10-5-13-24-26(3,22)23)11-12-20(17(21)25-18)14(2)15-6-8-16(19)9-7-15/h6-9,14H,4-5,10-13H2,1-3H3.
What are the key properties of 3-[3-[1-(4-bromophenyl)ethyl]-6-ethyl-2-oxo-1,3-oxazinan-6-yl]propyl methanesulfonate?
3-[3-[1-(4-bromophenyl)ethyl]-6-ethyl-2-oxo-1,3-oxazinan-6-yl]propyl methanesulfonate has a molecular weight of 448.38 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(4-bromophenyl)ethyl]-6-ethyl-2-oxo-1,3-oxazinan-6-yl]propyl methanesulfonate is sourced from PubChem (CID 91091279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).