[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromophenoxy)acetate

C15H18BrNO5 — CID 3913301

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Br)cc1)NCC1CCCO1
InChIInChI=1S/C15H18BrNO5/c16-11-3-5-12(6-4-11)21-10-15(19)22-9-14(18)17-8-13-2-1-7-20-13/h3-6,13H,1-2,7-10H2,(H,17,18)
InChIKeyCOKKORBRVHCPGD-UHFFFAOYSA-N
MW372.22 g/mol
LogP1.67
Rot. Bonds7

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromophenoxy)acetate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromophenoxy)acetate (PubChem CID 3913301) has the molecular formula C15H18BrNO5 and a molecular weight of 372.22 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromophenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromophenoxy)acetate
PubChem CID3913301
Molecular FormulaC15H18BrNO5
Molecular Weight372.22 g/mol
Exact Mass371.04
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromophenoxy)acetate
SMILESO=C(COC(=O)COc1ccc(Br)cc1)NCC1CCCO1
InChIInChI=1S/C15H18BrNO5/c16-11-3-5-12(6-4-11)21-10-15(19)22-9-14(18)17-8-13-2-1-7-20-13/h3-6,13H,1-2,7-10H2,(H,17,18)
InChIKeyCOKKORBRVHCPGD-UHFFFAOYSA-N
XLogP1.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromophenoxy)acetate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromophenoxy)acetate (CID 3913301) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromophenoxy)acetate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromophenoxy)acetate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromophenoxy)acetate is O=C(COC(=O)COc1ccc(Br)cc1)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromophenoxy)acetate?
The InChIKey is COKKORBRVHCPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO5/c16-11-3-5-12(6-4-11)21-10-15(19)22-9-14(18)17-8-13-2-1-7-20-13/h3-6,13H,1-2,7-10H2,(H,17,18).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromophenoxy)acetate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromophenoxy)acetate has a molecular weight of 372.22 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(4-bromophenoxy)acetate is sourced from PubChem (CID 3913301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).