5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyridine-3-carboxylic acid

C13H17ClN2O2 — CID 70552616

IUPAC5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1C[C@H](C)CN(c2ncc(Cl)cc2C(=O)O)C1
InChIInChI=1S/C13H17ClN2O2/c1-8-3-9(2)7-16(6-8)12-11(13(17)18)4-10(14)5-15-12/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,18)/t8-,9+
InChIKeyHYCZUWKNZWIZDV-DTORHVGOSA-N
MW268.74 g/mol
LogP2.92
Rot. Bonds2

About 5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyridine-3-carboxylic acid

5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 70552616) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID70552616
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyridine-3-carboxylic acid
SMILESC[C@@H]1C[C@H](C)CN(c2ncc(Cl)cc2C(=O)O)C1
InChIInChI=1S/C13H17ClN2O2/c1-8-3-9(2)7-16(6-8)12-11(13(17)18)4-10(14)5-15-12/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,18)/t8-,9+
InChIKeyHYCZUWKNZWIZDV-DTORHVGOSA-N
XLogP2.92
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyridine-3-carboxylic acid (CID 70552616) is 5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyridine-3-carboxylic acid is C[C@@H]1C[C@H](C)CN(c2ncc(Cl)cc2C(=O)O)C1.
What is the InChIKey of 5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is HYCZUWKNZWIZDV-DTORHVGOSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-8-3-9(2)7-16(6-8)12-11(13(17)18)4-10(14)5-15-12/h4-5,8-9H,3,6-7H2,1-2H3,(H,17,18)/t8-,9+.
What are the key properties of 5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyridine-3-carboxylic acid?
5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 268.74 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 70552616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).