4-methyl-1-prop-2-ynoylpiperidine-4-carboxylic acid

C10H13NO3 — CID 63123116

IUPAC4-methyl-1-prop-2-ynoylpiperidine-4-carboxylic acid
SMILESC#CC(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C10H13NO3/c1-3-8(12)11-6-4-10(2,5-7-11)9(13)14/h1H,4-7H2,2H3,(H,13,14)
InChIKeyZVKURWMFGTXVRH-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.33
Rot. Bonds1

About 4-methyl-1-prop-2-ynoylpiperidine-4-carboxylic acid

4-methyl-1-prop-2-ynoylpiperidine-4-carboxylic acid (PubChem CID 63123116) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-methyl-1-prop-2-ynoylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-prop-2-ynoylpiperidine-4-carboxylic acid
PubChem CID63123116
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name4-methyl-1-prop-2-ynoylpiperidine-4-carboxylic acid
SMILESC#CC(=O)N1CCC(C)(C(=O)O)CC1
InChIInChI=1S/C10H13NO3/c1-3-8(12)11-6-4-10(2,5-7-11)9(13)14/h1H,4-7H2,2H3,(H,13,14)
InChIKeyZVKURWMFGTXVRH-UHFFFAOYSA-N
XLogP0.33
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-prop-2-ynoylpiperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-prop-2-ynoylpiperidine-4-carboxylic acid (CID 63123116) is 4-methyl-1-prop-2-ynoylpiperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-prop-2-ynoylpiperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-prop-2-ynoylpiperidine-4-carboxylic acid is C#CC(=O)N1CCC(C)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-prop-2-ynoylpiperidine-4-carboxylic acid?
The InChIKey is ZVKURWMFGTXVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-3-8(12)11-6-4-10(2,5-7-11)9(13)14/h1H,4-7H2,2H3,(H,13,14).
What are the key properties of 4-methyl-1-prop-2-ynoylpiperidine-4-carboxylic acid?
4-methyl-1-prop-2-ynoylpiperidine-4-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-prop-2-ynoylpiperidine-4-carboxylic acid is sourced from PubChem (CID 63123116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).