propyl (3S)-3-(5-bromopyrimidin-2-yl)piperidine-1-carboxylate

C13H18BrN3O2 — CID 164637864

IUPACpropyl (3S)-3-(5-bromopyrimidin-2-yl)piperidine-1-carboxylate
SMILESCCCOC(=O)N1CCC[C@H](c2ncc(Br)cn2)C1
InChIInChI=1S/C13H18BrN3O2/c1-2-6-19-13(18)17-5-3-4-10(9-17)12-15-7-11(14)8-16-12/h7-8,10H,2-6,9H2,1H3/t10-/m0/s1
InChIKeyLGFOFQTZAGLFCA-JTQLQIEISA-N
MW328.21 g/mol
LogP2.97
Rot. Bonds3

About propyl (3S)-3-(5-bromopyrimidin-2-yl)piperidine-1-carboxylate

propyl (3S)-3-(5-bromopyrimidin-2-yl)piperidine-1-carboxylate (PubChem CID 164637864) has the molecular formula C13H18BrN3O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is propyl (3S)-3-(5-bromopyrimidin-2-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Namepropyl (3S)-3-(5-bromopyrimidin-2-yl)piperidine-1-carboxylate
PubChem CID164637864
Molecular FormulaC13H18BrN3O2
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Namepropyl (3S)-3-(5-bromopyrimidin-2-yl)piperidine-1-carboxylate
SMILESCCCOC(=O)N1CCC[C@H](c2ncc(Br)cn2)C1
InChIInChI=1S/C13H18BrN3O2/c1-2-6-19-13(18)17-5-3-4-10(9-17)12-15-7-11(14)8-16-12/h7-8,10H,2-6,9H2,1H3/t10-/m0/s1
InChIKeyLGFOFQTZAGLFCA-JTQLQIEISA-N
XLogP2.97
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl (3S)-3-(5-bromopyrimidin-2-yl)piperidine-1-carboxylate?
The IUPAC name of propyl (3S)-3-(5-bromopyrimidin-2-yl)piperidine-1-carboxylate (CID 164637864) is propyl (3S)-3-(5-bromopyrimidin-2-yl)piperidine-1-carboxylate.
What is the SMILES notation for propyl (3S)-3-(5-bromopyrimidin-2-yl)piperidine-1-carboxylate?
The canonical SMILES for propyl (3S)-3-(5-bromopyrimidin-2-yl)piperidine-1-carboxylate is CCCOC(=O)N1CCC[C@H](c2ncc(Br)cn2)C1.
What is the InChIKey of propyl (3S)-3-(5-bromopyrimidin-2-yl)piperidine-1-carboxylate?
The InChIKey is LGFOFQTZAGLFCA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18BrN3O2/c1-2-6-19-13(18)17-5-3-4-10(9-17)12-15-7-11(14)8-16-12/h7-8,10H,2-6,9H2,1H3/t10-/m0/s1.
What are the key properties of propyl (3S)-3-(5-bromopyrimidin-2-yl)piperidine-1-carboxylate?
propyl (3S)-3-(5-bromopyrimidin-2-yl)piperidine-1-carboxylate has a molecular weight of 328.21 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (3S)-3-(5-bromopyrimidin-2-yl)piperidine-1-carboxylate is sourced from PubChem (CID 164637864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).