ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate

C17H20BrNO5 — CID 2346503

IUPACethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C17H20BrNO5/c1-2-23-16(21)12-6-8-19(9-7-12)15(20)11-24-17(22)13-4-3-5-14(18)10-13/h3-5,10,12H,2,6-9,11H2,1H3
InChIKeyTYFBSUMCWVSPJB-UHFFFAOYSA-N
MW398.25 g/mol
LogP2.41
Rot. Bonds5

About ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate

ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate (PubChem CID 2346503) has the molecular formula C17H20BrNO5 and a molecular weight of 398.25 g/mol. Its IUPAC name is ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate
PubChem CID2346503
Molecular FormulaC17H20BrNO5
Molecular Weight398.25 g/mol
Exact Mass397.05
IUPAC Nameethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C17H20BrNO5/c1-2-23-16(21)12-6-8-19(9-7-12)15(20)11-24-17(22)13-4-3-5-14(18)10-13/h3-5,10,12H,2,6-9,11H2,1H3
InChIKeyTYFBSUMCWVSPJB-UHFFFAOYSA-N
XLogP2.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(azepan-1-yl)-2-oxoethyl] 3-bromobenzoate
CID 23990780
ethyl 1-[2-(5-bromo-2-fluorobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 55339040
methyl 1-[2-[2-[(3-bromobenzoyl)amino]acetyl]oxyacetyl]piperidine-4-carboxylate
CID 46791831
ethyl 1-[2-(2,5-dimethylbenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 23990490
ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
CID 78766115
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 3-bromobenzoate
CID 23854351
ethyl 1-[2-[3-(azepan-1-ylsulfonyl)-4-chlorobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 4147904
ethyl 1-[2-(1,5-dimethylpyrrole-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 55449417
ethyl 1-[3-[(3-bromophenyl)sulfonylamino]propanoyl]piperidine-4-carboxylate
CID 55347050
ethyl 1-[2-(5-chloro-2-hydroxybenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 8604247
ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 9454739
ethyl 1-[2-(1-hydroxynaphthalene-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 7891146

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate (CID 2346503) is ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate?
The InChIKey is TYFBSUMCWVSPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO5/c1-2-23-16(21)12-6-8-19(9-7-12)15(20)11-24-17(22)13-4-3-5-14(18)10-13/h3-5,10,12H,2,6-9,11H2,1H3.
What are the key properties of ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate?
ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate has a molecular weight of 398.25 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3-bromobenzoyl)oxyacetyl]piperidine-4-carboxylate is sourced from PubChem (CID 2346503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).