1-(cyanomethyl)-4-methylpiperidine-2-carboxylic acid

C9H14N2O2 — CID 114426250

IUPAC1-(cyanomethyl)-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(CC#N)C(C(=O)O)C1
InChIInChI=1S/C9H14N2O2/c1-7-2-4-11(5-3-10)8(6-7)9(12)13/h7-8H,2,4-6H2,1H3,(H,12,13)
InChIKeyUFMNGZMJZVTXJO-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.70
Rot. Bonds2

About 1-(cyanomethyl)-4-methylpiperidine-2-carboxylic acid

1-(cyanomethyl)-4-methylpiperidine-2-carboxylic acid (PubChem CID 114426250) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-(cyanomethyl)-4-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(cyanomethyl)-4-methylpiperidine-2-carboxylic acid
PubChem CID114426250
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-(cyanomethyl)-4-methylpiperidine-2-carboxylic acid
SMILESCC1CCN(CC#N)C(C(=O)O)C1
InChIInChI=1S/C9H14N2O2/c1-7-2-4-11(5-3-10)8(6-7)9(12)13/h7-8H,2,4-6H2,1H3,(H,12,13)
InChIKeyUFMNGZMJZVTXJO-UHFFFAOYSA-N
XLogP0.70
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-4-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(cyanomethyl)-4-methylpiperidine-2-carboxylic acid (CID 114426250) is 1-(cyanomethyl)-4-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(cyanomethyl)-4-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(cyanomethyl)-4-methylpiperidine-2-carboxylic acid is CC1CCN(CC#N)C(C(=O)O)C1.
What is the InChIKey of 1-(cyanomethyl)-4-methylpiperidine-2-carboxylic acid?
The InChIKey is UFMNGZMJZVTXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-7-2-4-11(5-3-10)8(6-7)9(12)13/h7-8H,2,4-6H2,1H3,(H,12,13).
What are the key properties of 1-(cyanomethyl)-4-methylpiperidine-2-carboxylic acid?
1-(cyanomethyl)-4-methylpiperidine-2-carboxylic acid has a molecular weight of 182.22 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-4-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 114426250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).