2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid

C10H15NO4 — CID 114408091

IUPAC2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid
SMILESCC1=CCN(C(=O)COCC(=O)O)CC1
InChIInChI=1S/C10H15NO4/c1-8-2-4-11(5-3-8)9(12)6-15-7-10(13)14/h2H,3-7H2,1H3,(H,13,14)
InChIKeyPRBROTIGKNEUSB-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.27
Rot. Bonds4

About 2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid

2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid (PubChem CID 114408091) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid
PubChem CID114408091
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid
SMILESCC1=CCN(C(=O)COCC(=O)O)CC1
InChIInChI=1S/C10H15NO4/c1-8-2-4-11(5-3-8)9(12)6-15-7-10(13)14/h2H,3-7H2,1H3,(H,13,14)
InChIKeyPRBROTIGKNEUSB-UHFFFAOYSA-N
XLogP0.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.27
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-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid (CID 114408091) is 2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid is CC1=CCN(C(=O)COCC(=O)O)CC1.
What is the InChIKey of 2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid?
The InChIKey is PRBROTIGKNEUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-8-2-4-11(5-3-8)9(12)6-15-7-10(13)14/h2H,3-7H2,1H3,(H,13,14).
What are the key properties of 2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid?
2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid has a molecular weight of 213.23 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethoxy]acetic acid is sourced from PubChem (CID 114408091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).