2-[4-[(2R)-2-(1-ethoxyethoxymethyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid

C16H25NO6 — CID 151620583

IUPAC2-[4-[(2R)-2-(1-ethoxyethoxymethyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
SMILESCCOC(C)OC[C@H]1CCCC(=O)N1CC#CCOCC(=O)O
InChIInChI=1S/C16H25NO6/c1-3-22-13(2)23-11-14-7-6-8-15(18)17(14)9-4-5-10-21-12-16(19)20/h13-14H,3,6-12H2,1-2H3,(H,19,20)/t13?,14-/m1/s1
InChIKeyQOKRVZZGBROBEJ-ARLHGKGLSA-N
MW327.38 g/mol
LogP0.87
Rot. Bonds9

About 2-[4-[(2R)-2-(1-ethoxyethoxymethyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid

2-[4-[(2R)-2-(1-ethoxyethoxymethyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid (PubChem CID 151620583) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[4-[(2R)-2-(1-ethoxyethoxymethyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(2R)-2-(1-ethoxyethoxymethyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
PubChem CID151620583
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name2-[4-[(2R)-2-(1-ethoxyethoxymethyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid
SMILESCCOC(C)OC[C@H]1CCCC(=O)N1CC#CCOCC(=O)O
InChIInChI=1S/C16H25NO6/c1-3-22-13(2)23-11-14-7-6-8-15(18)17(14)9-4-5-10-21-12-16(19)20/h13-14H,3,6-12H2,1-2H3,(H,19,20)/t13?,14-/m1/s1
InChIKeyQOKRVZZGBROBEJ-ARLHGKGLSA-N
XLogP0.87
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-(1-ethoxyethoxymethyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid?
The IUPAC name of 2-[4-[(2R)-2-(1-ethoxyethoxymethyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid (CID 151620583) is 2-[4-[(2R)-2-(1-ethoxyethoxymethyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid.
What is the SMILES notation for 2-[4-[(2R)-2-(1-ethoxyethoxymethyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid?
The canonical SMILES for 2-[4-[(2R)-2-(1-ethoxyethoxymethyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid is CCOC(C)OC[C@H]1CCCC(=O)N1CC#CCOCC(=O)O.
What is the InChIKey of 2-[4-[(2R)-2-(1-ethoxyethoxymethyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid?
The InChIKey is QOKRVZZGBROBEJ-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H25NO6/c1-3-22-13(2)23-11-14-7-6-8-15(18)17(14)9-4-5-10-21-12-16(19)20/h13-14H,3,6-12H2,1-2H3,(H,19,20)/t13?,14-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-(1-ethoxyethoxymethyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid?
2-[4-[(2R)-2-(1-ethoxyethoxymethyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid has a molecular weight of 327.38 g/mol, XLogP of 0.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-(1-ethoxyethoxymethyl)-6-oxopiperidin-1-yl]but-2-ynoxy]acetic acid is sourced from PubChem (CID 151620583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).