4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid

C13H20N2O3 — CID 79272527

IUPAC4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid
SMILESC#CCNCC(=O)N1CCC(CC)(C(=O)O)CC1
InChIInChI=1S/C13H20N2O3/c1-3-7-14-10-11(16)15-8-5-13(4-2,6-9-15)12(17)18/h1,14H,4-10H2,2H3,(H,17,18)
InChIKeyWBBNORQTASXDDU-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.31
Rot. Bonds5

About 4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid

4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid (PubChem CID 79272527) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid
PubChem CID79272527
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid
SMILESC#CCNCC(=O)N1CCC(CC)(C(=O)O)CC1
InChIInChI=1S/C13H20N2O3/c1-3-7-14-10-11(16)15-8-5-13(4-2,6-9-15)12(17)18/h1,14H,4-10H2,2H3,(H,17,18)
InChIKeyWBBNORQTASXDDU-UHFFFAOYSA-N
XLogP0.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(tert-butylamino)acetyl]-4-ethylpiperidine-4-carboxylic acid
CID 79257130
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone
CID 103356013
1-(4-ethylpiperidin-1-yl)-2-(prop-2-ynylamino)ethanone
CID 79286950
4-ethyl-1-(hex-1-yn-3-ylcarbamoyl)piperidine-4-carboxylic acid
CID 106232577
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone
CID 79287387
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone
CID 79286675
1-[4-(diethylamino)piperidin-1-yl]-2-(prop-2-ynylamino)ethanone
CID 79287587
1-(2,2-dimethylpyrrolidin-1-yl)-2-(prop-2-ynylamino)ethanone
CID 79271799
1-[3-(aminomethyl)pentanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 81079245
4-ethyl-1-[3-(ethylamino)-2-methylpropanoyl]piperidine-4-carboxylic acid
CID 55177384
N-(2-oxo-2-piperidin-1-ylethyl)-2-(prop-2-ynylamino)acetamide
CID 113281833
1-[(2-amino-2-oxoethyl)carbamoyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126209

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid (CID 79272527) is 4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid is C#CCNCC(=O)N1CCC(CC)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid?
The InChIKey is WBBNORQTASXDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-7-14-10-11(16)15-8-5-13(4-2,6-9-15)12(17)18/h1,14H,4-10H2,2H3,(H,17,18).
What are the key properties of 4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid?
4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 79272527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).