methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate

C11H14BrN3O2 — CID 45036909

IUPACmethyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C11H14BrN3O2/c1-17-10(16)8-2-4-15(5-3-8)11-13-6-9(12)7-14-11/h6-8H,2-5H2,1H3
InChIKeyCCUNQFMNCAFIEV-UHFFFAOYSA-N
MW300.16 g/mol
LogP1.63
Rot. Bonds2

About methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate

methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate (PubChem CID 45036909) has the molecular formula C11H14BrN3O2 and a molecular weight of 300.16 g/mol. Its IUPAC name is methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate
PubChem CID45036909
Molecular FormulaC11H14BrN3O2
Molecular Weight300.16 g/mol
Exact Mass299.03
IUPAC Namemethyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C11H14BrN3O2/c1-17-10(16)8-2-4-15(5-3-8)11-13-6-9(12)7-14-11/h6-8H,2-5H2,1H3
InChIKeyCCUNQFMNCAFIEV-UHFFFAOYSA-N
XLogP1.63
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.16
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate (CID 45036909) is methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate is COC(=O)C1CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate?
The InChIKey is CCUNQFMNCAFIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2/c1-17-10(16)8-2-4-15(5-3-8)11-13-6-9(12)7-14-11/h6-8H,2-5H2,1H3.
What are the key properties of methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate?
methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate has a molecular weight of 300.16 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromopyrimidin-2-yl)piperidine-4-carboxylate is sourced from PubChem (CID 45036909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).