1-methylpiperidine-4-carboxylic acid;hydrate

C7H15NO3 — CID 69434793

IUPAC1-methylpiperidine-4-carboxylic acid;hydrate
SMILESCN1CCC(C(=O)O)CC1.O
InChIInChI=1S/C7H13NO2.H2O/c1-8-4-2-6(3-5-8)7(9)10;/h6H,2-5H2,1H3,(H,9,10);1H2
InChIKeyKLYFUCRMTKXDGZ-UHFFFAOYSA-N
MW161.20 g/mol
LogP-0.41
Rot. Bonds1

About 1-methylpiperidine-4-carboxylic acid;hydrate

1-methylpiperidine-4-carboxylic acid;hydrate (PubChem CID 69434793) has the molecular formula C7H15NO3 and a molecular weight of 161.20 g/mol. Its IUPAC name is 1-methylpiperidine-4-carboxylic acid;hydrate.

Molecular Properties

Compound Name1-methylpiperidine-4-carboxylic acid;hydrate
PubChem CID69434793
Molecular FormulaC7H15NO3
Molecular Weight161.20 g/mol
Exact Mass161.11
IUPAC Name1-methylpiperidine-4-carboxylic acid;hydrate
SMILESCN1CCC(C(=O)O)CC1.O
InChIInChI=1S/C7H13NO2.H2O/c1-8-4-2-6(3-5-8)7(9)10;/h6H,2-5H2,1H3,(H,9,10);1H2
InChIKeyKLYFUCRMTKXDGZ-UHFFFAOYSA-N
XLogP-0.41
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride
CID 159086943
hexanoic acid;1-methylpiperidine-4-carboxylic acid
CID 159741110
1-(4-cyano-1-methylpiperidin-4-yl)piperidine-4-carboxylic acid
CID 28703488
1-(1-methylpiperidin-4-yl)ethanone;hydrochloride
CID 86346241
1-[(3R,4R)-1,3-dimethylpiperidin-4-yl]piperidine-4-carboxylic acid
CID 124525677
1-acetylpiperidine-4-carboxylic acid;ethane
CID 144882491
ethane;1-methylpiperidine-4-carbothioic S-acid
CID 142071667
1-(trideuteriomethyl)pyrrolidine-3-carboxylic acid
CID 163343007
1-(1-methylpiperidin-4-yl)piperidine-3-carboxylic acid
CID 3162006
piperidine-1,4-dicarboxylic acid
CID 18542445
4-(1-methylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 69084155
N,1-dimethylpiperidine-4-carboxamide;ethane
CID 156719814

Frequently Asked Questions

What is the IUPAC name of 1-methylpiperidine-4-carboxylic acid;hydrate?
The IUPAC name of 1-methylpiperidine-4-carboxylic acid;hydrate (CID 69434793) is 1-methylpiperidine-4-carboxylic acid;hydrate.
What is the SMILES notation for 1-methylpiperidine-4-carboxylic acid;hydrate?
The canonical SMILES for 1-methylpiperidine-4-carboxylic acid;hydrate is CN1CCC(C(=O)O)CC1.O.
What is the InChIKey of 1-methylpiperidine-4-carboxylic acid;hydrate?
The InChIKey is KLYFUCRMTKXDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.H2O/c1-8-4-2-6(3-5-8)7(9)10;/h6H,2-5H2,1H3,(H,9,10);1H2.
What are the key properties of 1-methylpiperidine-4-carboxylic acid;hydrate?
1-methylpiperidine-4-carboxylic acid;hydrate has a molecular weight of 161.20 g/mol, XLogP of -0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperidine-4-carboxylic acid;hydrate is sourced from PubChem (CID 69434793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).