1-(5-bromopyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid

C11H14BrN3O3 — CID 66977208

IUPAC1-(5-bromopyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid
SMILESCOC1(C(=O)O)CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C11H14BrN3O3/c1-18-11(9(16)17)2-4-15(5-3-11)10-13-6-8(12)7-14-10/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyUJDZSPJHFSTXFV-UHFFFAOYSA-N
MW316.16 g/mol
LogP1.31
Rot. Bonds3

About 1-(5-bromopyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid

1-(5-bromopyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid (PubChem CID 66977208) has the molecular formula C11H14BrN3O3 and a molecular weight of 316.16 g/mol. Its IUPAC name is 1-(5-bromopyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromopyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid
PubChem CID66977208
Molecular FormulaC11H14BrN3O3
Molecular Weight316.16 g/mol
Exact Mass315.02
IUPAC Name1-(5-bromopyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid
SMILESCOC1(C(=O)O)CCN(c2ncc(Br)cn2)CC1
InChIInChI=1S/C11H14BrN3O3/c1-18-11(9(16)17)2-4-15(5-3-11)10-13-6-8(12)7-14-10/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyUJDZSPJHFSTXFV-UHFFFAOYSA-N
XLogP1.31
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.16
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromopyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid?
The IUPAC name of 1-(5-bromopyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid (CID 66977208) is 1-(5-bromopyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-bromopyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-bromopyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid is COC1(C(=O)O)CCN(c2ncc(Br)cn2)CC1.
What is the InChIKey of 1-(5-bromopyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid?
The InChIKey is UJDZSPJHFSTXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3/c1-18-11(9(16)17)2-4-15(5-3-11)10-13-6-8(12)7-14-10/h6-7H,2-5H2,1H3,(H,16,17).
What are the key properties of 1-(5-bromopyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid?
1-(5-bromopyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid has a molecular weight of 316.16 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromopyrimidin-2-yl)-4-methoxypiperidine-4-carboxylic acid is sourced from PubChem (CID 66977208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).