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

C10H15NO2 — CID 63137152

IUPAC3-methyl-1-prop-2-ynylpiperidine-3-carboxylic acid
SMILESC#CCN1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C10H15NO2/c1-3-6-11-7-4-5-10(2,8-11)9(12)13/h1H,4-8H2,2H3,(H,12,13)
InChIKeyOWPHYSJAEGEXLH-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.81
Rot. Bonds2

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

3-methyl-1-prop-2-ynylpiperidine-3-carboxylic acid (PubChem CID 63137152) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-methyl-1-prop-2-ynylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-prop-2-ynylpiperidine-3-carboxylic acid
PubChem CID63137152
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3-methyl-1-prop-2-ynylpiperidine-3-carboxylic acid
SMILESC#CCN1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C10H15NO2/c1-3-6-11-7-4-5-10(2,8-11)9(12)13/h1H,4-8H2,2H3,(H,12,13)
InChIKeyOWPHYSJAEGEXLH-UHFFFAOYSA-N
XLogP0.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.81
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

(3R)-1-ethyl-3-methylpiperidine-3-carboxylic acid
CID 26722586
3-methyl-1-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 63137109
1-(2,2-difluoroethyl)-3-methylpiperidine-3-carboxylic acid
CID 63137075
1-(3-fluoropropyl)-3-methylpiperidine-3-carboxylic acid
CID 81113759
1-[2-(2-acetamidoethylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid
CID 63136602
1-[2-(diethylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid
CID 55165123
(3-fluoro-1-prop-2-ynylpiperidin-3-yl)methanol
CID 126996469
1-amino-3-methylpiperidine-3-carboxylic acid
CID 151231433
1-[2-(ethoxycarbonylamino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid
CID 63137328
oxalic acid;1-prop-2-ynylpiperidine
CID 71318911
1-(3-ethoxypropyl)-3-methylpiperidine-3-carboxylic acid
CID 65180438
3-methyl-1-[2-[(4-methylcyclohexyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 63137457

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-prop-2-ynylpiperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-prop-2-ynylpiperidine-3-carboxylic acid (CID 63137152) is 3-methyl-1-prop-2-ynylpiperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-prop-2-ynylpiperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-prop-2-ynylpiperidine-3-carboxylic acid is C#CCN1CCCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-prop-2-ynylpiperidine-3-carboxylic acid?
The InChIKey is OWPHYSJAEGEXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-6-11-7-4-5-10(2,8-11)9(12)13/h1H,4-8H2,2H3,(H,12,13).
What are the key properties of 3-methyl-1-prop-2-ynylpiperidine-3-carboxylic acid?
3-methyl-1-prop-2-ynylpiperidine-3-carboxylic acid has a molecular weight of 181.23 g/mol, XLogP of 0.81, 2 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-ynylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63137152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).