2-hydroxy-1-[(2S)-piperidin-2-yl]ethanone;(2S)-piperidine-2-carboxylic acid;hydrochloride

C13H25ClN2O4 — CID 160529699

IUPAC2-hydroxy-1-[(2S)-piperidin-2-yl]ethanone;(2S)-piperidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(CO)[C@@H]1CCCCN1.O=C(O)[C@@H]1CCCCN1
InChIInChI=1S/C7H13NO2.C6H11NO2.ClH/c9-5-7(10)6-3-1-2-4-8-6;8-6(9)5-3-1-2-4-7-5;/h6,8-9H,1-5H2;5,7H,1-4H2,(H,8,9);1H/t6-;5-;/m00./s1
InChIKeyKBAJACRFPHMGTH-MKZQLBLYSA-N
MW308.81 g/mol
LogP0.32
Rot. Bonds3

About 2-hydroxy-1-[(2S)-piperidin-2-yl]ethanone;(2S)-piperidine-2-carboxylic acid;hydrochloride

2-hydroxy-1-[(2S)-piperidin-2-yl]ethanone;(2S)-piperidine-2-carboxylic acid;hydrochloride (PubChem CID 160529699) has the molecular formula C13H25ClN2O4 and a molecular weight of 308.81 g/mol. Its IUPAC name is 2-hydroxy-1-[(2S)-piperidin-2-yl]ethanone;(2S)-piperidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-hydroxy-1-[(2S)-piperidin-2-yl]ethanone;(2S)-piperidine-2-carboxylic acid;hydrochloride
PubChem CID160529699
Molecular FormulaC13H25ClN2O4
Molecular Weight308.81 g/mol
Exact Mass308.15
IUPAC Name2-hydroxy-1-[(2S)-piperidin-2-yl]ethanone;(2S)-piperidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(CO)[C@@H]1CCCCN1.O=C(O)[C@@H]1CCCCN1
InChIInChI=1S/C7H13NO2.C6H11NO2.ClH/c9-5-7(10)6-3-1-2-4-8-6;8-6(9)5-3-1-2-4-7-5;/h6,8-9H,1-5H2;5,7H,1-4H2,(H,8,9);1H/t6-;5-;/m00./s1
InChIKeyKBAJACRFPHMGTH-MKZQLBLYSA-N
XLogP0.32
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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(2R)-piperidine-2-carboxylic acid
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azacyclohenicosane-2-carboxylic acid
CID 22341743
ethane;(2R)-piperidine-2-carboxylic acid
CID 157030734
hydrogen peroxide;(2S)-pyrrolidine-2-carboxylic acid
CID 158114560
pyrrolidine-2-carboxylic acid
CID 614
(213C)azolidine-2-carboxylic acid
CID 10290769
argon;(2S)-pyrrolidine-2-carboxylic acid
CID 160825816
(2R)-pyrrolidine-2-carboxylic acid;zinc
CID 175434284
pyrrolidine-2-carboxylic acid;yttrium
CID 21344974
potassium (2R)-pyrrolidine-2-carboxylic acid
CID 177481174
bis((2S)-pyrrolidine-2-carboxylic acid);hydrate
CID 67110713

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[(2S)-piperidin-2-yl]ethanone;(2S)-piperidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 2-hydroxy-1-[(2S)-piperidin-2-yl]ethanone;(2S)-piperidine-2-carboxylic acid;hydrochloride (CID 160529699) is 2-hydroxy-1-[(2S)-piperidin-2-yl]ethanone;(2S)-piperidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-hydroxy-1-[(2S)-piperidin-2-yl]ethanone;(2S)-piperidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 2-hydroxy-1-[(2S)-piperidin-2-yl]ethanone;(2S)-piperidine-2-carboxylic acid;hydrochloride is Cl.O=C(CO)[C@@H]1CCCCN1.O=C(O)[C@@H]1CCCCN1.
What is the InChIKey of 2-hydroxy-1-[(2S)-piperidin-2-yl]ethanone;(2S)-piperidine-2-carboxylic acid;hydrochloride?
The InChIKey is KBAJACRFPHMGTH-MKZQLBLYSA-N. The full InChI is InChI=1S/C7H13NO2.C6H11NO2.ClH/c9-5-7(10)6-3-1-2-4-8-6;8-6(9)5-3-1-2-4-7-5;/h6,8-9H,1-5H2;5,7H,1-4H2,(H,8,9);1H/t6-;5-;/m00./s1.
What are the key properties of 2-hydroxy-1-[(2S)-piperidin-2-yl]ethanone;(2S)-piperidine-2-carboxylic acid;hydrochloride?
2-hydroxy-1-[(2S)-piperidin-2-yl]ethanone;(2S)-piperidine-2-carboxylic acid;hydrochloride has a molecular weight of 308.81 g/mol, XLogP of 0.32, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[(2S)-piperidin-2-yl]ethanone;(2S)-piperidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 160529699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).