5-chloro-6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid

C12H15ClN2O4 — CID 155504715

IUPAC5-chloro-6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CC[C@H](CO)[C@H](O)C2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O4/c13-9-3-8(12(18)19)4-14-11(9)15-2-1-7(6-16)10(17)5-15/h3-4,7,10,16-17H,1-2,5-6H2,(H,18,19)/t7-,10-/m1/s1
InChIKeyKMUJEOZXYKXPLE-GMSGAONNSA-N
MW286.71 g/mol
LogP0.61
Rot. Bonds3

About 5-chloro-6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid

5-chloro-6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 155504715) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 5-chloro-6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID155504715
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name5-chloro-6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(N2CC[C@H](CO)[C@H](O)C2)c(Cl)c1
InChIInChI=1S/C12H15ClN2O4/c13-9-3-8(12(18)19)4-14-11(9)15-2-1-7(6-16)10(17)5-15/h3-4,7,10,16-17H,1-2,5-6H2,(H,18,19)/t7-,10-/m1/s1
InChIKeyKMUJEOZXYKXPLE-GMSGAONNSA-N
XLogP0.61
TPSA93.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 43590552
5-chloro-6-[3-(trifluoromethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 162444888
5-chloro-6-[3-(diethylamino)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 63537204
5-chloro-6-[4-(2-hydroxyethoxy)piperidin-1-yl]pyridine-3-carboxylic acid
CID 82691325
5-chloro-6-[(3R,4S)-3-(dimethylsulfamoylmethyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 134707159
5-chloro-6-(4-propylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 55049889
5-chloro-6-[4-(2-methoxyethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 162444949
5-chloro-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)pyridine-3-carboxylic acid;hydrochloride
CID 153354859
5-chloro-6-(3,4-dimethylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 55216040
5-chloro-6-[3-(methylaminomethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 61404189
5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 43592266
6-[(3R,4R)-3-carboxy-4-cyclopropylpyrrolidin-1-yl]-5-chloropyridine-3-carboxylic acid
CID 133118952

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-chloro-6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid (CID 155504715) is 5-chloro-6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-chloro-6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-chloro-6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cnc(N2CC[C@H](CO)[C@H](O)C2)c(Cl)c1.
What is the InChIKey of 5-chloro-6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is KMUJEOZXYKXPLE-GMSGAONNSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c13-9-3-8(12(18)19)4-14-11(9)15-2-1-7(6-16)10(17)5-15/h3-4,7,10,16-17H,1-2,5-6H2,(H,18,19)/t7-,10-/m1/s1.
What are the key properties of 5-chloro-6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid?
5-chloro-6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 286.71 g/mol, XLogP of 0.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 155504715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).