ethyl 4-[(3-bromo-2-pyridinyl)oxy]piperidine-1-carboxylate

C13H17BrN2O3 — CID 71799482

IUPACethyl 4-[(3-bromo-2-pyridinyl)oxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2ncccc2Br)CC1
InChIInChI=1S/C13H17BrN2O3/c1-2-18-13(17)16-8-5-10(6-9-16)19-12-11(14)4-3-7-15-12/h3-4,7,10H,2,5-6,8-9H2,1H3
InChIKeyOWDKQMHDIDHLPR-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.84
Rot. Bonds3

About ethyl 4-[(3-bromo-2-pyridinyl)oxy]piperidine-1-carboxylate

ethyl 4-[(3-bromo-2-pyridinyl)oxy]piperidine-1-carboxylate (PubChem CID 71799482) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is ethyl 4-[(3-bromo-2-pyridinyl)oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-bromo-2-pyridinyl)oxy]piperidine-1-carboxylate
PubChem CID71799482
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Nameethyl 4-[(3-bromo-2-pyridinyl)oxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Oc2ncccc2Br)CC1
InChIInChI=1S/C13H17BrN2O3/c1-2-18-13(17)16-8-5-10(6-9-16)19-12-11(14)4-3-7-15-12/h3-4,7,10H,2,5-6,8-9H2,1H3
InChIKeyOWDKQMHDIDHLPR-UHFFFAOYSA-N
XLogP2.84
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-bromo-2-pyridinyl)oxy]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-bromo-2-pyridinyl)oxy]piperidine-1-carboxylate (CID 71799482) is ethyl 4-[(3-bromo-2-pyridinyl)oxy]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-bromo-2-pyridinyl)oxy]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-bromo-2-pyridinyl)oxy]piperidine-1-carboxylate is CCOC(=O)N1CCC(Oc2ncccc2Br)CC1.
What is the InChIKey of ethyl 4-[(3-bromo-2-pyridinyl)oxy]piperidine-1-carboxylate?
The InChIKey is OWDKQMHDIDHLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-2-18-13(17)16-8-5-10(6-9-16)19-12-11(14)4-3-7-15-12/h3-4,7,10H,2,5-6,8-9H2,1H3.
What are the key properties of ethyl 4-[(3-bromo-2-pyridinyl)oxy]piperidine-1-carboxylate?
ethyl 4-[(3-bromo-2-pyridinyl)oxy]piperidine-1-carboxylate has a molecular weight of 329.19 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-bromo-2-pyridinyl)oxy]piperidine-1-carboxylate is sourced from PubChem (CID 71799482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).