1-[2-(2-methylbut-3-yn-2-ylamino)acetyl]piperidine-4-carboxylic acid

C13H20N2O3 — CID 103252086

IUPAC1-[2-(2-methylbut-3-yn-2-ylamino)acetyl]piperidine-4-carboxylic acid
SMILESC#CC(C)(C)NCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C13H20N2O3/c1-4-13(2,3)14-9-11(16)15-7-5-10(6-8-15)12(17)18/h1,10,14H,5-9H2,2-3H3,(H,17,18)
InChIKeySXQCBKXVBXSLEA-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.31
Rot. Bonds4

About 1-[2-(2-methylbut-3-yn-2-ylamino)acetyl]piperidine-4-carboxylic acid

1-[2-(2-methylbut-3-yn-2-ylamino)acetyl]piperidine-4-carboxylic acid (PubChem CID 103252086) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[2-(2-methylbut-3-yn-2-ylamino)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylbut-3-yn-2-ylamino)acetyl]piperidine-4-carboxylic acid
PubChem CID103252086
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-[2-(2-methylbut-3-yn-2-ylamino)acetyl]piperidine-4-carboxylic acid
SMILESC#CC(C)(C)NCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C13H20N2O3/c1-4-13(2,3)14-9-11(16)15-7-5-10(6-8-15)12(17)18/h1,10,14H,5-9H2,2-3H3,(H,17,18)
InChIKeySXQCBKXVBXSLEA-UHFFFAOYSA-N
XLogP0.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]acetyl]piperidine-4-carboxylic acid
CID 103261509
1-[2-[(1-hydroxy-3-methylpentan-3-yl)amino]acetyl]piperidine-4-carboxylic acid
CID 106178157
1-[2-(4-methylpent-1-yn-3-ylamino)acetyl]piperidine-4-carboxylic acid
CID 114202670
1-[2-(2-methylpropylamino)acetyl]piperidine-4-carboxylic acid
CID 103869483
1-[2-[[2-(methylamino)-2-oxoethyl]amino]acetyl]piperidine-4-carboxylic acid
CID 103237505
1-[2-[(2-methoxy-2-oxoethyl)amino]acetyl]piperidine-4-carboxylic acid
CID 103231226
1-pent-4-ynoylpiperidine-4-carboxylic acid
CID 103840880
1-[2-(2-amino-2-methylpropyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 66228970
1-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetyl]piperidine-4-carboxylic acid
CID 103239210
1-[2-(tert-butylamino)acetyl]piperidine-3-carboxylic acid
CID 79257373
1-[3-(2,2-dimethylpropanoylamino)propanoyl]piperidine-4-carboxylic acid
CID 43170437
1-[2-(2-methoxyethylamino)acetyl]piperidine-4-carboxylic acid
CID 79280780

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylbut-3-yn-2-ylamino)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(2-methylbut-3-yn-2-ylamino)acetyl]piperidine-4-carboxylic acid (CID 103252086) is 1-[2-(2-methylbut-3-yn-2-ylamino)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylbut-3-yn-2-ylamino)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylbut-3-yn-2-ylamino)acetyl]piperidine-4-carboxylic acid is C#CC(C)(C)NCC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-(2-methylbut-3-yn-2-ylamino)acetyl]piperidine-4-carboxylic acid?
The InChIKey is SXQCBKXVBXSLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-13(2,3)14-9-11(16)15-7-5-10(6-8-15)12(17)18/h1,10,14H,5-9H2,2-3H3,(H,17,18).
What are the key properties of 1-[2-(2-methylbut-3-yn-2-ylamino)acetyl]piperidine-4-carboxylic acid?
1-[2-(2-methylbut-3-yn-2-ylamino)acetyl]piperidine-4-carboxylic acid has a molecular weight of 252.31 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylbut-3-yn-2-ylamino)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 103252086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).