5-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-3,3-dimethyl-5-oxopentanoic acid

C21H30N2O5 — CID 2810818

IUPAC5-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCCOC(=O)c1cc(NC(=O)CC(C)(C)CC(=O)O)ccc1N1CCCCC1
InChIInChI=1S/C21H30N2O5/c1-4-28-20(27)16-12-15(8-9-17(16)23-10-6-5-7-11-23)22-18(24)13-21(2,3)14-19(25)26/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyGJHWCVYDXZKZSF-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.68
Rot. Bonds8

About 5-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-3,3-dimethyl-5-oxopentanoic acid

5-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 2810818) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 5-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID2810818
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name5-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCCOC(=O)c1cc(NC(=O)CC(C)(C)CC(=O)O)ccc1N1CCCCC1
InChIInChI=1S/C21H30N2O5/c1-4-28-20(27)16-12-15(8-9-17(16)23-10-6-5-7-11-23)22-18(24)13-21(2,3)14-19(25)26/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,22,24)(H,25,26)
InChIKeyGJHWCVYDXZKZSF-UHFFFAOYSA-N
XLogP3.68
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-3,3-dimethyl-5-oxopentanoic acid (CID 2810818) is 5-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-3,3-dimethyl-5-oxopentanoic acid is CCOC(=O)c1cc(NC(=O)CC(C)(C)CC(=O)O)ccc1N1CCCCC1.
What is the InChIKey of 5-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is GJHWCVYDXZKZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-4-28-20(27)16-12-15(8-9-17(16)23-10-6-5-7-11-23)22-18(24)13-21(2,3)14-19(25)26/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,22,24)(H,25,26).
What are the key properties of 5-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-3,3-dimethyl-5-oxopentanoic acid?
5-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 390.48 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 2810818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).