2-tert-butyl-4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylic acid

C15H22ClN3O3 — CID 170438754

IUPAC2-tert-butyl-4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylic acid
SMILESCOC1(c2cnc(Cl)nc2)CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C15H22ClN3O3/c1-14(2,3)11-7-15(22-4,5-6-19(11)13(20)21)10-8-17-12(16)18-9-10/h8-9,11H,5-7H2,1-4H3,(H,20,21)
InChIKeyILQYPXRQYIOTOK-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.16
Rot. Bonds2

About 2-tert-butyl-4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylic acid

2-tert-butyl-4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylic acid (PubChem CID 170438754) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is 2-tert-butyl-4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylic acid
PubChem CID170438754
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name2-tert-butyl-4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylic acid
SMILESCOC1(c2cnc(Cl)nc2)CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C15H22ClN3O3/c1-14(2,3)11-7-15(22-4,5-6-19(11)13(20)21)10-8-17-12(16)18-9-10/h8-9,11H,5-7H2,1-4H3,(H,20,21)
InChIKeyILQYPXRQYIOTOK-UHFFFAOYSA-N
XLogP3.16
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylic acid (CID 170438754) is 2-tert-butyl-4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylic acid is COC1(c2cnc(Cl)nc2)CCN(C(=O)O)C(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylic acid?
The InChIKey is ILQYPXRQYIOTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-14(2,3)11-7-15(22-4,5-6-19(11)13(20)21)10-8-17-12(16)18-9-10/h8-9,11H,5-7H2,1-4H3,(H,20,21).
What are the key properties of 2-tert-butyl-4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylic acid?
2-tert-butyl-4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylic acid has a molecular weight of 327.81 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(2-chloropyrimidin-5-yl)-4-methoxypiperidine-1-carboxylic acid is sourced from PubChem (CID 170438754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).