1-(4-cyano-1-methylpiperidin-4-yl)piperidine-4-carboxylic acid

C13H21N3O2 — CID 28703488

IUPAC1-(4-cyano-1-methylpiperidin-4-yl)piperidine-4-carboxylic acid
SMILESCN1CCC(C#N)(N2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C13H21N3O2/c1-15-8-4-13(10-14,5-9-15)16-6-2-11(3-7-16)12(17)18/h11H,2-9H2,1H3,(H,17,18)
InChIKeyYWDQZBZTXSCLBI-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.77
Rot. Bonds2

About 1-(4-cyano-1-methylpiperidin-4-yl)piperidine-4-carboxylic acid

1-(4-cyano-1-methylpiperidin-4-yl)piperidine-4-carboxylic acid (PubChem CID 28703488) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(4-cyano-1-methylpiperidin-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyano-1-methylpiperidin-4-yl)piperidine-4-carboxylic acid
PubChem CID28703488
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-(4-cyano-1-methylpiperidin-4-yl)piperidine-4-carboxylic acid
SMILESCN1CCC(C#N)(N2CCC(C(=O)O)CC2)CC1
InChIInChI=1S/C13H21N3O2/c1-15-8-4-13(10-14,5-9-15)16-6-2-11(3-7-16)12(17)18/h11H,2-9H2,1H3,(H,17,18)
InChIKeyYWDQZBZTXSCLBI-UHFFFAOYSA-N
XLogP0.77
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-cyanocyclopentyl)piperidine-4-carboxylic acid
CID 28703472
1-methylpiperidine-4-carboxylic acid;hydrate
CID 69434793
1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile
CID 65072657
1-methylpiperidine-4-carbonyl chloride;1-methylpiperidine-4-carboxylic acid;dihydrochloride
CID 159086943
1-(4-methylpiperazin-1-yl)-4-phenylcyclohexane-1-carbonitrile
CID 65422483
3-(1-methylpiperidine-4-carbonyl)oxetane-3-carbonitrile
CID 116922347
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile
CID 64835343
4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile
CID 63267149
ethane;6-methyl-6-azaspiro[2.5]octane-2-carboxylic acid
CID 144539411
1-[4-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]piperidine-4-carboxylic acid
CID 155415211
1-methyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)piperidine-4-carbonitrile
CID 114392229
hexanoic acid;1-methylpiperidine-4-carboxylic acid
CID 159741110

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-1-methylpiperidin-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of 1-(4-cyano-1-methylpiperidin-4-yl)piperidine-4-carboxylic acid (CID 28703488) is 1-(4-cyano-1-methylpiperidin-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-(4-cyano-1-methylpiperidin-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 1-(4-cyano-1-methylpiperidin-4-yl)piperidine-4-carboxylic acid is CN1CCC(C#N)(N2CCC(C(=O)O)CC2)CC1.
What is the InChIKey of 1-(4-cyano-1-methylpiperidin-4-yl)piperidine-4-carboxylic acid?
The InChIKey is YWDQZBZTXSCLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-15-8-4-13(10-14,5-9-15)16-6-2-11(3-7-16)12(17)18/h11H,2-9H2,1H3,(H,17,18).
What are the key properties of 1-(4-cyano-1-methylpiperidin-4-yl)piperidine-4-carboxylic acid?
1-(4-cyano-1-methylpiperidin-4-yl)piperidine-4-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-1-methylpiperidin-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 28703488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).