1-but-3-ynyl-5-methylpiperidine-3-carboxylic acid

C11H17NO2 — CID 130804536

IUPAC1-but-3-ynyl-5-methylpiperidine-3-carboxylic acid
SMILESC#CCCN1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C11H17NO2/c1-3-4-5-12-7-9(2)6-10(8-12)11(13)14/h1,9-10H,4-8H2,2H3,(H,13,14)
InChIKeyVNGZXRGEFCRHIL-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.05
Rot. Bonds3

About 1-but-3-ynyl-5-methylpiperidine-3-carboxylic acid

1-but-3-ynyl-5-methylpiperidine-3-carboxylic acid (PubChem CID 130804536) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-but-3-ynyl-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-but-3-ynyl-5-methylpiperidine-3-carboxylic acid
PubChem CID130804536
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-but-3-ynyl-5-methylpiperidine-3-carboxylic acid
SMILESC#CCCN1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C11H17NO2/c1-3-4-5-12-7-9(2)6-10(8-12)11(13)14/h1,9-10H,4-8H2,2H3,(H,13,14)
InChIKeyVNGZXRGEFCRHIL-UHFFFAOYSA-N
XLogP1.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.05
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

5-methyl-1-propylpiperidine-3-carboxylic acid
CID 130942470
1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid
CID 130987653
5-methyl-1-[(4-methylcyclohexyl)methyl]piperidine-3-carboxylic acid
CID 122125296
1-pent-3-ynylazetidine-3-carboxylic acid
CID 104808770
1-[2-(4-methoxyphenoxy)ethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121719
1-(2-bicyclo[2.2.1]heptanylmethyl)-5-methylpiperidine-3-carboxylic acid
CID 122121229
1-[(3-ethylcyclohexyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125261
1-(2,2-diphenylethyl)-5-methylpiperidine-3-carboxylic acid
CID 122125184
1-but-3-ynyl-4-methylpiperidine-2-carboxylic acid
CID 114426543
5-methyl-1-[2-[4-(trifluoromethyl)phenoxy]ethyl]piperidine-3-carboxylic acid
CID 122121289
1-[3-(3,4-dimethylphenoxy)propyl]-5-methylpiperidine-3-carboxylic acid
CID 122121422
1-[(3,4-dibromophenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125340

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynyl-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-but-3-ynyl-5-methylpiperidine-3-carboxylic acid (CID 130804536) is 1-but-3-ynyl-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-but-3-ynyl-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-but-3-ynyl-5-methylpiperidine-3-carboxylic acid is C#CCCN1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-but-3-ynyl-5-methylpiperidine-3-carboxylic acid?
The InChIKey is VNGZXRGEFCRHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-4-5-12-7-9(2)6-10(8-12)11(13)14/h1,9-10H,4-8H2,2H3,(H,13,14).
What are the key properties of 1-but-3-ynyl-5-methylpiperidine-3-carboxylic acid?
1-but-3-ynyl-5-methylpiperidine-3-carboxylic acid has a molecular weight of 195.26 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynyl-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 130804536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).