2-[6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyridin-6-yl]acetic acid

C14H23NO4 — CID 18187952

IUPAC2-[6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyridin-6-yl]acetic acid
SMILESCCC1(CC(=O)O)CC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-5-14(10-11(16)17)8-6-7-9-15(14)12(18)19-13(2,3)4/h6-7H,5,8-10H2,1-4H3,(H,16,17)
InChIKeyCLKBBNGJIHGPJA-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.81
Rot. Bonds3

About 2-[6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyridin-6-yl]acetic acid

2-[6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyridin-6-yl]acetic acid (PubChem CID 18187952) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyridin-6-yl]acetic acid.

Molecular Properties

Compound Name2-[6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyridin-6-yl]acetic acid
PubChem CID18187952
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name2-[6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyridin-6-yl]acetic acid
SMILESCCC1(CC(=O)O)CC=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO4/c1-5-14(10-11(16)17)8-6-7-9-15(14)12(18)19-13(2,3)4/h6-7H,5,8-10H2,1-4H3,(H,16,17)
InChIKeyCLKBBNGJIHGPJA-UHFFFAOYSA-N
XLogP2.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.81
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-[6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyridin-6-yl]acetic acid?
The IUPAC name of 2-[6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyridin-6-yl]acetic acid (CID 18187952) is 2-[6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyridin-6-yl]acetic acid.
What is the SMILES notation for 2-[6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyridin-6-yl]acetic acid?
The canonical SMILES for 2-[6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyridin-6-yl]acetic acid is CCC1(CC(=O)O)CC=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 2-[6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyridin-6-yl]acetic acid?
The InChIKey is CLKBBNGJIHGPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-5-14(10-11(16)17)8-6-7-9-15(14)12(18)19-13(2,3)4/h6-7H,5,8-10H2,1-4H3,(H,16,17).
What are the key properties of 2-[6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyridin-6-yl]acetic acid?
2-[6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyridin-6-yl]acetic acid has a molecular weight of 269.34 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyridin-6-yl]acetic acid is sourced from PubChem (CID 18187952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).