1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid

C11H14ClN3O3 — CID 80758601

IUPAC1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESCOc1ncc(Cl)c(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C11H14ClN3O3/c1-18-11-13-6-8(12)9(14-11)15-4-2-7(3-5-15)10(16)17/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyBASFWRIKDBWZKK-UHFFFAOYSA-N
MW271.70 g/mol
LogP1.44
Rot. Bonds3

About 1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid

1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid (PubChem CID 80758601) has the molecular formula C11H14ClN3O3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
PubChem CID80758601
Molecular FormulaC11H14ClN3O3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESCOc1ncc(Cl)c(N2CCC(C(=O)O)CC2)n1
InChIInChI=1S/C11H14ClN3O3/c1-18-11-13-6-8(12)9(14-11)15-4-2-7(3-5-15)10(16)17/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyBASFWRIKDBWZKK-UHFFFAOYSA-N
XLogP1.44
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid (CID 80758601) is 1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid is COc1ncc(Cl)c(N2CCC(C(=O)O)CC2)n1.
What is the InChIKey of 1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid?
The InChIKey is BASFWRIKDBWZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3/c1-18-11-13-6-8(12)9(14-11)15-4-2-7(3-5-15)10(16)17/h6-7H,2-5H2,1H3,(H,16,17).
What are the key properties of 1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid?
1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid has a molecular weight of 271.70 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxypyrimidin-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 80758601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).