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

C10H13NO3 — CID 107069872

IUPAC3-methyl-1-prop-2-ynoylpiperidine-2-carboxylic acid
SMILESC#CC(=O)N1CCCC(C)C1C(=O)O
InChIInChI=1S/C10H13NO3/c1-3-8(12)11-6-4-5-7(2)9(11)10(13)14/h1,7,9H,4-6H2,2H3,(H,13,14)
InChIKeyIFZVCFHWXCFZSQ-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.33
Rot. Bonds1

About 3-methyl-1-prop-2-ynoylpiperidine-2-carboxylic acid

3-methyl-1-prop-2-ynoylpiperidine-2-carboxylic acid (PubChem CID 107069872) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-methyl-1-prop-2-ynoylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-prop-2-ynoylpiperidine-2-carboxylic acid
PubChem CID107069872
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name3-methyl-1-prop-2-ynoylpiperidine-2-carboxylic acid
SMILESC#CC(=O)N1CCCC(C)C1C(=O)O
InChIInChI=1S/C10H13NO3/c1-3-8(12)11-6-4-5-7(2)9(11)10(13)14/h1,7,9H,4-6H2,2H3,(H,13,14)
InChIKeyIFZVCFHWXCFZSQ-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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Related Compounds

3-methyl-1-(pent-4-yn-2-ylcarbamoyl)piperidine-2-carboxylic acid
CID 107071880
1-(but-3-ynylcarbamoyl)-3-methylpiperidine-2-carboxylic acid
CID 107071685
3-methyl-1-prop-2-enoylpiperidine-2-carboxylic acid
CID 107069723
3-methyl-1-(2-methylcyclopentanecarbonyl)piperidine-2-carboxylic acid
CID 107175978
(2R,3S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;(2S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 163339159
1-[2-(2,2-dimethylpropanoylamino)propanoyl]-3-methylpiperidine-2-carboxylic acid
CID 107069683
3-methyl-1-(3-methyloxolane-2-carbonyl)piperidine-2-carboxylic acid
CID 107069717
3-methyl-1-[(2-methylcyclopropyl)carbamoyl]piperidine-2-carboxylic acid
CID 107071599
3-methyl-1-propan-2-yloxycarbonylpiperidine-2-carboxylic acid
CID 107070014
3-methyl-1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperidine-2-carboxylic acid
CID 107072049
3-methyl-1-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoyl]piperidine-2-carboxylic acid
CID 107071850
1-[cyclopropyl(ethyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107071301

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-prop-2-ynoylpiperidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-prop-2-ynoylpiperidine-2-carboxylic acid (CID 107069872) is 3-methyl-1-prop-2-ynoylpiperidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-prop-2-ynoylpiperidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-prop-2-ynoylpiperidine-2-carboxylic acid is C#CC(=O)N1CCCC(C)C1C(=O)O.
What is the InChIKey of 3-methyl-1-prop-2-ynoylpiperidine-2-carboxylic acid?
The InChIKey is IFZVCFHWXCFZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-3-8(12)11-6-4-5-7(2)9(11)10(13)14/h1,7,9H,4-6H2,2H3,(H,13,14).
What are the key properties of 3-methyl-1-prop-2-ynoylpiperidine-2-carboxylic acid?
3-methyl-1-prop-2-ynoylpiperidine-2-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 3-methyl-1-prop-2-ynoylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107069872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).