[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate

C14H16BrNO5 — CID 8022131

IUPAC[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(Br)ccc1O)NC[C@@H]1CCCO1
InChIInChI=1S/C14H16BrNO5/c15-9-3-4-12(17)11(6-9)14(19)21-8-13(18)16-7-10-2-1-5-20-10/h3-4,6,10,17H,1-2,5,7-8H2,(H,16,18)/t10-/m0/s1
InChIKeyVTFJJTSLSFYGPB-JTQLQIEISA-N
MW358.19 g/mol
LogP1.61
Rot. Bonds5

About [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate

[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate (PubChem CID 8022131) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate
PubChem CID8022131
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(Br)ccc1O)NC[C@@H]1CCCO1
InChIInChI=1S/C14H16BrNO5/c15-9-3-4-12(17)11(6-9)14(19)21-8-13(18)16-7-10-2-1-5-20-10/h3-4,6,10,17H,1-2,5,7-8H2,(H,16,18)/t10-/m0/s1
InChIKeyVTFJJTSLSFYGPB-JTQLQIEISA-N
XLogP1.61
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553374
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2380061
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-(4-bromophenyl)quinoline-4-carboxylate
CID 2129314
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-benzoylbenzoate
CID 2621831
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] naphthalene-1-carboxylate
CID 2436180
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-bromophenyl)quinoline-4-carboxylate
CID 3538824
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2,3-dichlorobenzoate
CID 2487426
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] pyridine-4-carboxylate
CID 7783951
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 3,4-dichlorobenzoate
CID 7864832
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-ethylbenzoate
CID 2607157
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-fluoro-4-methoxybenzoate
CID 8509177

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate (CID 8022131) is [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate is O=C(COC(=O)c1cc(Br)ccc1O)NC[C@@H]1CCCO1.
What is the InChIKey of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate?
The InChIKey is VTFJJTSLSFYGPB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16BrNO5/c15-9-3-4-12(17)11(6-9)14(19)21-8-13(18)16-7-10-2-1-5-20-10/h3-4,6,10,17H,1-2,5,7-8H2,(H,16,18)/t10-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate?
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate has a molecular weight of 358.19 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 8022131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).