tert-butyl 3-chloro-2-(4-hydroxypiperidin-4-yl)-2H-pyridine-1-carboxylate

C15H23ClN2O3 — CID 67466407

IUPACtert-butyl 3-chloro-2-(4-hydroxypiperidin-4-yl)-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC=C(Cl)C1C1(O)CCNCC1
InChIInChI=1S/C15H23ClN2O3/c1-14(2,3)21-13(19)18-10-4-5-11(16)12(18)15(20)6-8-17-9-7-15/h4-5,10,12,17,20H,6-9H2,1-3H3
InChIKeyDEKRTYQWUMBRCC-UHFFFAOYSA-N
MW314.81 g/mol
LogP2.36
Rot. Bonds1

About tert-butyl 3-chloro-2-(4-hydroxypiperidin-4-yl)-2H-pyridine-1-carboxylate

tert-butyl 3-chloro-2-(4-hydroxypiperidin-4-yl)-2H-pyridine-1-carboxylate (PubChem CID 67466407) has the molecular formula C15H23ClN2O3 and a molecular weight of 314.81 g/mol. Its IUPAC name is tert-butyl 3-chloro-2-(4-hydroxypiperidin-4-yl)-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloro-2-(4-hydroxypiperidin-4-yl)-2H-pyridine-1-carboxylate
PubChem CID67466407
Molecular FormulaC15H23ClN2O3
Molecular Weight314.81 g/mol
Exact Mass314.14
IUPAC Nametert-butyl 3-chloro-2-(4-hydroxypiperidin-4-yl)-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC=C(Cl)C1C1(O)CCNCC1
InChIInChI=1S/C15H23ClN2O3/c1-14(2,3)21-13(19)18-10-4-5-11(16)12(18)15(20)6-8-17-9-7-15/h4-5,10,12,17,20H,6-9H2,1-3H3
InChIKeyDEKRTYQWUMBRCC-UHFFFAOYSA-N
XLogP2.36
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.81
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-2-(4-hydroxypiperidin-4-yl)-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-chloro-2-(4-hydroxypiperidin-4-yl)-2H-pyridine-1-carboxylate (CID 67466407) is tert-butyl 3-chloro-2-(4-hydroxypiperidin-4-yl)-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-chloro-2-(4-hydroxypiperidin-4-yl)-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-chloro-2-(4-hydroxypiperidin-4-yl)-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC=C(Cl)C1C1(O)CCNCC1.
What is the InChIKey of tert-butyl 3-chloro-2-(4-hydroxypiperidin-4-yl)-2H-pyridine-1-carboxylate?
The InChIKey is DEKRTYQWUMBRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O3/c1-14(2,3)21-13(19)18-10-4-5-11(16)12(18)15(20)6-8-17-9-7-15/h4-5,10,12,17,20H,6-9H2,1-3H3.
What are the key properties of tert-butyl 3-chloro-2-(4-hydroxypiperidin-4-yl)-2H-pyridine-1-carboxylate?
tert-butyl 3-chloro-2-(4-hydroxypiperidin-4-yl)-2H-pyridine-1-carboxylate has a molecular weight of 314.81 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-2-(4-hydroxypiperidin-4-yl)-2H-pyridine-1-carboxylate is sourced from PubChem (CID 67466407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).