2-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid

C9H13NO4 — CID 114408032

IUPAC2-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1CC=CCC1
InChIInChI=1S/C9H13NO4/c11-8(6-14-7-9(12)13)10-4-2-1-3-5-10/h1-2H,3-7H2,(H,12,13)
InChIKeyCVVUJZKQWMFEEU-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.12
Rot. Bonds4

About 2-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid

2-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid (PubChem CID 114408032) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid
PubChem CID114408032
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name2-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid
SMILESO=C(O)COCC(=O)N1CC=CCC1
InChIInChI=1S/C9H13NO4/c11-8(6-14-7-9(12)13)10-4-2-1-3-5-10/h1-2H,3-7H2,(H,12,13)
InChIKeyCVVUJZKQWMFEEU-UHFFFAOYSA-N
XLogP-0.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid (CID 114408032) is 2-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid is O=C(O)COCC(=O)N1CC=CCC1.
What is the InChIKey of 2-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid?
The InChIKey is CVVUJZKQWMFEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-8(6-14-7-9(12)13)10-4-2-1-3-5-10/h1-2H,3-7H2,(H,12,13).
What are the key properties of 2-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid?
2-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid has a molecular weight of 199.21 g/mol, XLogP of -0.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 114408032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).