2-[2-(2-acetamidoethoxy)-4-methoxycarbonylphenyl]-4-ethoxypiperidine-1-carboxylic acid

C20H28N2O7 — CID 175472123

IUPAC2-[2-(2-acetamidoethoxy)-4-methoxycarbonylphenyl]-4-ethoxypiperidine-1-carboxylic acid
SMILESCCOC1CCN(C(=O)O)C(c2ccc(C(=O)OC)cc2OCCNC(C)=O)C1
InChIInChI=1S/C20H28N2O7/c1-4-28-15-7-9-22(20(25)26)17(12-15)16-6-5-14(19(24)27-3)11-18(16)29-10-8-21-13(2)23/h5-6,11,15,17H,4,7-10,12H2,1-3H3,(H,21,23)(H,25,26)
InChIKeyHVOPMRRJWQDSBG-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.21
Rot. Bonds8

About 2-[2-(2-acetamidoethoxy)-4-methoxycarbonylphenyl]-4-ethoxypiperidine-1-carboxylic acid

2-[2-(2-acetamidoethoxy)-4-methoxycarbonylphenyl]-4-ethoxypiperidine-1-carboxylic acid (PubChem CID 175472123) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[2-(2-acetamidoethoxy)-4-methoxycarbonylphenyl]-4-ethoxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-acetamidoethoxy)-4-methoxycarbonylphenyl]-4-ethoxypiperidine-1-carboxylic acid
PubChem CID175472123
Molecular FormulaC20H28N2O7
Molecular Weight408.45 g/mol
Exact Mass408.19
IUPAC Name2-[2-(2-acetamidoethoxy)-4-methoxycarbonylphenyl]-4-ethoxypiperidine-1-carboxylic acid
SMILESCCOC1CCN(C(=O)O)C(c2ccc(C(=O)OC)cc2OCCNC(C)=O)C1
InChIInChI=1S/C20H28N2O7/c1-4-28-15-7-9-22(20(25)26)17(12-15)16-6-5-14(19(24)27-3)11-18(16)29-10-8-21-13(2)23/h5-6,11,15,17H,4,7-10,12H2,1-3H3,(H,21,23)(H,25,26)
InChIKeyHVOPMRRJWQDSBG-UHFFFAOYSA-N
XLogP2.21
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-acetamidoethoxy)-4-methoxycarbonylphenyl]-4-ethoxypiperidine-1-carboxylic acid?
The IUPAC name of 2-[2-(2-acetamidoethoxy)-4-methoxycarbonylphenyl]-4-ethoxypiperidine-1-carboxylic acid (CID 175472123) is 2-[2-(2-acetamidoethoxy)-4-methoxycarbonylphenyl]-4-ethoxypiperidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2-acetamidoethoxy)-4-methoxycarbonylphenyl]-4-ethoxypiperidine-1-carboxylic acid?
The canonical SMILES for 2-[2-(2-acetamidoethoxy)-4-methoxycarbonylphenyl]-4-ethoxypiperidine-1-carboxylic acid is CCOC1CCN(C(=O)O)C(c2ccc(C(=O)OC)cc2OCCNC(C)=O)C1.
What is the InChIKey of 2-[2-(2-acetamidoethoxy)-4-methoxycarbonylphenyl]-4-ethoxypiperidine-1-carboxylic acid?
The InChIKey is HVOPMRRJWQDSBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O7/c1-4-28-15-7-9-22(20(25)26)17(12-15)16-6-5-14(19(24)27-3)11-18(16)29-10-8-21-13(2)23/h5-6,11,15,17H,4,7-10,12H2,1-3H3,(H,21,23)(H,25,26).
What are the key properties of 2-[2-(2-acetamidoethoxy)-4-methoxycarbonylphenyl]-4-ethoxypiperidine-1-carboxylic acid?
2-[2-(2-acetamidoethoxy)-4-methoxycarbonylphenyl]-4-ethoxypiperidine-1-carboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-acetamidoethoxy)-4-methoxycarbonylphenyl]-4-ethoxypiperidine-1-carboxylic acid is sourced from PubChem (CID 175472123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).