2-[2-[2-[2-(4-methoxycarbonyl-2-methylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetic acid

C16H27NO8 — CID 146429040

IUPAC2-[2-[2-[2-(4-methoxycarbonyl-2-methylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetic acid
SMILESCOC(=O)C1CCN(C(=O)COCCOCCOCC(=O)O)C(C)C1
InChIInChI=1S/C16H27NO8/c1-12-9-13(16(21)22-2)3-4-17(12)14(18)10-24-7-5-23-6-8-25-11-15(19)20/h12-13H,3-11H2,1-2H3,(H,19,20)
InChIKeyGEFJDZFYDLXDBG-UHFFFAOYSA-N
MW361.39 g/mol
LogP-0.08
Rot. Bonds11

About 2-[2-[2-[2-(4-methoxycarbonyl-2-methylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-(4-methoxycarbonyl-2-methylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 146429040) has the molecular formula C16H27NO8 and a molecular weight of 361.39 g/mol. Its IUPAC name is 2-[2-[2-[2-(4-methoxycarbonyl-2-methylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-(4-methoxycarbonyl-2-methylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetic acid
PubChem CID146429040
Molecular FormulaC16H27NO8
Molecular Weight361.39 g/mol
Exact Mass361.17
IUPAC Name2-[2-[2-[2-(4-methoxycarbonyl-2-methylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetic acid
SMILESCOC(=O)C1CCN(C(=O)COCCOCCOCC(=O)O)C(C)C1
InChIInChI=1S/C16H27NO8/c1-12-9-13(16(21)22-2)3-4-17(12)14(18)10-24-7-5-23-6-8-25-11-15(19)20/h12-13H,3-11H2,1-2H3,(H,19,20)
InChIKeyGEFJDZFYDLXDBG-UHFFFAOYSA-N
XLogP-0.08
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-(4-methoxycarbonyl-2-methylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-(4-methoxycarbonyl-2-methylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetic acid (CID 146429040) is 2-[2-[2-[2-(4-methoxycarbonyl-2-methylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-(4-methoxycarbonyl-2-methylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-(4-methoxycarbonyl-2-methylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetic acid is COC(=O)C1CCN(C(=O)COCCOCCOCC(=O)O)C(C)C1.
What is the InChIKey of 2-[2-[2-[2-(4-methoxycarbonyl-2-methylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is GEFJDZFYDLXDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO8/c1-12-9-13(16(21)22-2)3-4-17(12)14(18)10-24-7-5-23-6-8-25-11-15(19)20/h12-13H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[2-[2-(4-methoxycarbonyl-2-methylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-(4-methoxycarbonyl-2-methylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 361.39 g/mol, XLogP of -0.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(4-methoxycarbonyl-2-methylpiperidin-1-yl)-2-oxoethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 146429040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).