ethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate

C13H18BrN3O2 — CID 71871282

IUPACethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cncc(Br)c2)CC1
InChIInChI=1S/C13H18BrN3O2/c1-2-19-13(18)17-5-3-11(4-6-17)16-12-7-10(14)8-15-9-12/h7-9,11,16H,2-6H2,1H3
InChIKeyZFCFXQXEFCBBMC-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.88
Rot. Bonds3

About ethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate

ethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate (PubChem CID 71871282) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is ethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate
PubChem CID71871282
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Nameethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2cncc(Br)c2)CC1
InChIInChI=1S/C13H18BrN3O2/c1-2-19-13(18)17-5-3-11(4-6-17)16-12-7-10(14)8-15-9-12/h7-9,11,16H,2-6H2,1H3
InChIKeyZFCFXQXEFCBBMC-UHFFFAOYSA-N
XLogP2.88
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate (CID 71871282) is ethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2cncc(Br)c2)CC1.
What is the InChIKey of ethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate?
The InChIKey is ZFCFXQXEFCBBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-2-19-13(18)17-5-3-11(4-6-17)16-12-7-10(14)8-15-9-12/h7-9,11,16H,2-6H2,1H3.
What are the key properties of ethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate?
ethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate has a molecular weight of 328.21 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 71871282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).