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

C11H14BrN3O3 — CID 66977198

IUPACmethyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate
SMILESCOC(=O)C1(O)CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C11H14BrN3O3/c1-18-9(16)11(17)2-4-15(5-3-11)10-13-6-8(12)7-14-10/h6-7,17H,2-5H2,1H3
InChIKeyKPQUYNPCHBZLQM-UHFFFAOYSA-N
MW316.16 g/mol
LogP0.74
Rot. Bonds2

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

methyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate (PubChem CID 66977198) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is methyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate
PubChem CID66977198
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Namemethyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate
SMILESCOC(=O)C1(O)CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C11H14BrN3O3/c1-18-9(16)11(17)2-4-15(5-3-11)10-13-6-8(12)7-14-10/h6-7,17H,2-5H2,1H3
InChIKeyKPQUYNPCHBZLQM-UHFFFAOYSA-N
XLogP0.74
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate?
The IUPAC name of methyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate (CID 66977198) is methyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate is COC(=O)C1(O)CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of methyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate?
The InChIKey is KPQUYNPCHBZLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-18-9(16)11(17)2-4-15(5-3-11)10-13-6-8(12)7-14-10/h6-7,17H,2-5H2,1H3.
What are the key properties of methyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate?
methyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate has a molecular weight of 316.16 g/mol, XLogP of 0.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromopyrimidin-2-yl)-4-hydroxypiperidine-4-carboxylate is sourced from PubChem (CID 66977198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).