[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-bromophenyl)methoxy]benzoate

C21H22BrNO5 — CID 42979661

IUPAC[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-bromophenyl)methoxy]benzoate
SMILESO=C(COC(=O)c1ccccc1OCc1ccccc1Br)NCC1CCCO1
InChIInChI=1S/C21H22BrNO5/c22-18-9-3-1-6-15(18)13-27-19-10-4-2-8-17(19)21(25)28-14-20(24)23-12-16-7-5-11-26-16/h1-4,6,8-10,16H,5,7,11-14H2,(H,23,24)
InChIKeyYTPHLLWZXRMNEH-UHFFFAOYSA-N
MW448.31 g/mol
LogP3.48
Rot. Bonds8

About [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-bromophenyl)methoxy]benzoate

[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-bromophenyl)methoxy]benzoate (PubChem CID 42979661) has the molecular formula C21H22BrNO5 and a molecular weight of 448.31 g/mol. Its IUPAC name is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-bromophenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-bromophenyl)methoxy]benzoate
PubChem CID42979661
Molecular FormulaC21H22BrNO5
Molecular Weight448.31 g/mol
Exact Mass447.07
IUPAC Name[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-bromophenyl)methoxy]benzoate
SMILESO=C(COC(=O)c1ccccc1OCc1ccccc1Br)NCC1CCCO1
InChIInChI=1S/C21H22BrNO5/c22-18-9-3-1-6-15(18)13-27-19-10-4-2-8-17(19)21(25)28-14-20(24)23-12-16-7-5-11-26-16/h1-4,6,8-10,16H,5,7,11-14H2,(H,23,24)
InChIKeyYTPHLLWZXRMNEH-UHFFFAOYSA-N
XLogP3.48
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2-[(4-chlorophenyl)methoxy]benzoate
CID 7440355
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(2-phenoxyethoxy)benzoate
CID 8921899
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-chlorobenzoate
CID 2362816
[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-[(2-naphthalen-1-ylacetyl)amino]benzoate
CID 3980497
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2,6-dimethoxybenzoate
CID 23910544
2-[2-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]acetic acid
CID 80721764
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 2,3-dichlorobenzoate
CID 2487426
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553374
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-ethoxynaphthalene-2-carboxylate
CID 42920972
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-bromo-2-hydroxybenzoate
CID 8022131

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-bromophenyl)methoxy]benzoate?
The IUPAC name of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-bromophenyl)methoxy]benzoate (CID 42979661) is [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-bromophenyl)methoxy]benzoate.
What is the SMILES notation for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-bromophenyl)methoxy]benzoate?
The canonical SMILES for [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-bromophenyl)methoxy]benzoate is O=C(COC(=O)c1ccccc1OCc1ccccc1Br)NCC1CCCO1.
What is the InChIKey of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-bromophenyl)methoxy]benzoate?
The InChIKey is YTPHLLWZXRMNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO5/c22-18-9-3-1-6-15(18)13-27-19-10-4-2-8-17(19)21(25)28-14-20(24)23-12-16-7-5-11-26-16/h1-4,6,8-10,16H,5,7,11-14H2,(H,23,24).
What are the key properties of [2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-bromophenyl)methoxy]benzoate?
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-[(2-bromophenyl)methoxy]benzoate has a molecular weight of 448.31 g/mol, XLogP of 3.48, 8 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-[(2-bromophenyl)methoxy]benzoate is sourced from PubChem (CID 42979661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).