2-acetamido-2-ethoxycarbonyl-6-piperidin-1-ylhexanoic acid

C16H28N2O5 — CID 22401127

IUPAC2-acetamido-2-ethoxycarbonyl-6-piperidin-1-ylhexanoic acid
SMILESCCOC(=O)C(CCCCN1CCCCC1)(NC(C)=O)C(=O)O
InChIInChI=1S/C16H28N2O5/c1-3-23-15(22)16(14(20)21,17-13(2)19)9-5-8-12-18-10-6-4-7-11-18/h3-12H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyFSHBEYWYDFVHOG-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.17
Rot. Bonds9

About 2-acetamido-2-ethoxycarbonyl-6-piperidin-1-ylhexanoic acid

2-acetamido-2-ethoxycarbonyl-6-piperidin-1-ylhexanoic acid (PubChem CID 22401127) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-acetamido-2-ethoxycarbonyl-6-piperidin-1-ylhexanoic acid.

Molecular Properties

Compound Name2-acetamido-2-ethoxycarbonyl-6-piperidin-1-ylhexanoic acid
PubChem CID22401127
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name2-acetamido-2-ethoxycarbonyl-6-piperidin-1-ylhexanoic acid
SMILESCCOC(=O)C(CCCCN1CCCCC1)(NC(C)=O)C(=O)O
InChIInChI=1S/C16H28N2O5/c1-3-23-15(22)16(14(20)21,17-13(2)19)9-5-8-12-18-10-6-4-7-11-18/h3-12H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyFSHBEYWYDFVHOG-UHFFFAOYSA-N
XLogP1.17
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-ethoxycarbonyl-6-piperidin-1-ylhexanoic acid?
The IUPAC name of 2-acetamido-2-ethoxycarbonyl-6-piperidin-1-ylhexanoic acid (CID 22401127) is 2-acetamido-2-ethoxycarbonyl-6-piperidin-1-ylhexanoic acid.
What is the SMILES notation for 2-acetamido-2-ethoxycarbonyl-6-piperidin-1-ylhexanoic acid?
The canonical SMILES for 2-acetamido-2-ethoxycarbonyl-6-piperidin-1-ylhexanoic acid is CCOC(=O)C(CCCCN1CCCCC1)(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-2-ethoxycarbonyl-6-piperidin-1-ylhexanoic acid?
The InChIKey is FSHBEYWYDFVHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-3-23-15(22)16(14(20)21,17-13(2)19)9-5-8-12-18-10-6-4-7-11-18/h3-12H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-acetamido-2-ethoxycarbonyl-6-piperidin-1-ylhexanoic acid?
2-acetamido-2-ethoxycarbonyl-6-piperidin-1-ylhexanoic acid has a molecular weight of 328.41 g/mol, XLogP of 1.17, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-ethoxycarbonyl-6-piperidin-1-ylhexanoic acid is sourced from PubChem (CID 22401127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).