2-[(4-hydroxy-3,3-dimethylpiperidine-1-carbonyl)amino]pent-4-ynoic acid

C13H20N2O4 — CID 112747210

IUPAC2-[(4-hydroxy-3,3-dimethylpiperidine-1-carbonyl)amino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)N1CCC(O)C(C)(C)C1)C(=O)O
InChIInChI=1S/C13H20N2O4/c1-4-5-9(11(17)18)14-12(19)15-7-6-10(16)13(2,3)8-15/h1,9-10,16H,5-8H2,2-3H3,(H,14,19)(H,17,18)
InChIKeyALOZDMGZNADNNZ-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.27
Rot. Bonds3

About 2-[(4-hydroxy-3,3-dimethylpiperidine-1-carbonyl)amino]pent-4-ynoic acid

2-[(4-hydroxy-3,3-dimethylpiperidine-1-carbonyl)amino]pent-4-ynoic acid (PubChem CID 112747210) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2-[(4-hydroxy-3,3-dimethylpiperidine-1-carbonyl)amino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-3,3-dimethylpiperidine-1-carbonyl)amino]pent-4-ynoic acid
PubChem CID112747210
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name2-[(4-hydroxy-3,3-dimethylpiperidine-1-carbonyl)amino]pent-4-ynoic acid
SMILESC#CCC(NC(=O)N1CCC(O)C(C)(C)C1)C(=O)O
InChIInChI=1S/C13H20N2O4/c1-4-5-9(11(17)18)14-12(19)15-7-6-10(16)13(2,3)8-15/h1,9-10,16H,5-8H2,2-3H3,(H,14,19)(H,17,18)
InChIKeyALOZDMGZNADNNZ-UHFFFAOYSA-N
XLogP0.27
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3,3-dimethylpiperidine-1-carbonyl)amino]pent-4-ynoic acid?
The IUPAC name of 2-[(4-hydroxy-3,3-dimethylpiperidine-1-carbonyl)amino]pent-4-ynoic acid (CID 112747210) is 2-[(4-hydroxy-3,3-dimethylpiperidine-1-carbonyl)amino]pent-4-ynoic acid.
What is the SMILES notation for 2-[(4-hydroxy-3,3-dimethylpiperidine-1-carbonyl)amino]pent-4-ynoic acid?
The canonical SMILES for 2-[(4-hydroxy-3,3-dimethylpiperidine-1-carbonyl)amino]pent-4-ynoic acid is C#CCC(NC(=O)N1CCC(O)C(C)(C)C1)C(=O)O.
What is the InChIKey of 2-[(4-hydroxy-3,3-dimethylpiperidine-1-carbonyl)amino]pent-4-ynoic acid?
The InChIKey is ALOZDMGZNADNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-4-5-9(11(17)18)14-12(19)15-7-6-10(16)13(2,3)8-15/h1,9-10,16H,5-8H2,2-3H3,(H,14,19)(H,17,18).
What are the key properties of 2-[(4-hydroxy-3,3-dimethylpiperidine-1-carbonyl)amino]pent-4-ynoic acid?
2-[(4-hydroxy-3,3-dimethylpiperidine-1-carbonyl)amino]pent-4-ynoic acid has a molecular weight of 268.31 g/mol, XLogP of 0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3,3-dimethylpiperidine-1-carbonyl)amino]pent-4-ynoic acid is sourced from PubChem (CID 112747210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).