[2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate

C15H18BrNO3 — CID 23990780

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1cccc(Br)c1
InChIInChI=1S/C15H18BrNO3/c16-13-7-5-6-12(10-13)15(19)20-11-14(18)17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11H2
InChIKeyLYNOUEXEHCROGG-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.01
Rot. Bonds3

About [2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate

[2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate (PubChem CID 23990780) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate
PubChem CID23990780
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate
SMILESO=C(OCC(=O)N1CCCCCC1)c1cccc(Br)c1
InChIInChI=1S/C15H18BrNO3/c16-13-7-5-6-12(10-13)15(19)20-11-14(18)17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11H2
InChIKeyLYNOUEXEHCROGG-UHFFFAOYSA-N
XLogP3.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 2346503
[2-(azepan-1-yl)-2-oxoethyl] benzoate
CID 2357110
[2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate
CID 17397284
(2-oxo-2-piperidin-1-ylethyl) 2-[(3-bromobenzoyl)amino]acetate
CID 35661902
(2-oxo-2-piperidin-1-ylethyl) 3-(propylsulfonylamino)benzoate
CID 55553184
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate
CID 23854351
[2-(azepan-1-yl)-2-oxoethyl] 3H-benzimidazole-5-carboxylate
CID 23744569
(2-oxo-2-piperidin-1-ylethyl) 4-amino-3-chlorobenzoate
CID 78997712
[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2432654
[2-(azepan-1-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 4132408
[2-(azepan-1-yl)-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 16521666
2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440312

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate (CID 23990780) is [2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate is O=C(OCC(=O)N1CCCCCC1)c1cccc(Br)c1.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate?
The InChIKey is LYNOUEXEHCROGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c16-13-7-5-6-12(10-13)15(19)20-11-14(18)17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate?
[2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate has a molecular weight of 340.22 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate is sourced from PubChem (CID 23990780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).