ethyl 1-(3-bromo-5-fluorobenzoyl)piperidine-2-carboxylate

C15H17BrFNO3 — CID 78991947

IUPACethyl 1-(3-bromo-5-fluorobenzoyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C15H17BrFNO3/c1-2-21-15(20)13-5-3-4-6-18(13)14(19)10-7-11(16)9-12(17)8-10/h7-9,13H,2-6H2,1H3
InChIKeyPRBPXMLIVODQQV-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.15
Rot. Bonds3

About ethyl 1-(3-bromo-5-fluorobenzoyl)piperidine-2-carboxylate

ethyl 1-(3-bromo-5-fluorobenzoyl)piperidine-2-carboxylate (PubChem CID 78991947) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is ethyl 1-(3-bromo-5-fluorobenzoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromo-5-fluorobenzoyl)piperidine-2-carboxylate
PubChem CID78991947
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Nameethyl 1-(3-bromo-5-fluorobenzoyl)piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)c1cc(F)cc(Br)c1
InChIInChI=1S/C15H17BrFNO3/c1-2-21-15(20)13-5-3-4-6-18(13)14(19)10-7-11(16)9-12(17)8-10/h7-9,13H,2-6H2,1H3
InChIKeyPRBPXMLIVODQQV-UHFFFAOYSA-N
XLogP3.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromo-5-fluorobenzoyl)piperidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-bromo-5-fluorobenzoyl)piperidine-2-carboxylate (CID 78991947) is ethyl 1-(3-bromo-5-fluorobenzoyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromo-5-fluorobenzoyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-bromo-5-fluorobenzoyl)piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)c1cc(F)cc(Br)c1.
What is the InChIKey of ethyl 1-(3-bromo-5-fluorobenzoyl)piperidine-2-carboxylate?
The InChIKey is PRBPXMLIVODQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c1-2-21-15(20)13-5-3-4-6-18(13)14(19)10-7-11(16)9-12(17)8-10/h7-9,13H,2-6H2,1H3.
What are the key properties of ethyl 1-(3-bromo-5-fluorobenzoyl)piperidine-2-carboxylate?
ethyl 1-(3-bromo-5-fluorobenzoyl)piperidine-2-carboxylate has a molecular weight of 358.21 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromo-5-fluorobenzoyl)piperidine-2-carboxylate is sourced from PubChem (CID 78991947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).