2-[4-ethyl-5-(2-methoxy-2-oxoethoxy)carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetic acid

C16H21NO8 — CID 58065637

IUPAC2-[4-ethyl-5-(2-methoxy-2-oxoethoxy)carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetic acid
SMILESCCC1C(C(=O)OCC(=O)O)=C(C)NC(C)=C1C(=O)OCC(=O)OC
InChIInChI=1S/C16H21NO8/c1-5-10-13(15(21)24-6-11(18)19)8(2)17-9(3)14(10)16(22)25-7-12(20)23-4/h10,17H,5-7H2,1-4H3,(H,18,19)
InChIKeyOSXQTLRDEDOJRI-UHFFFAOYSA-N
MW355.34 g/mol
LogP0.51
Rot. Bonds7

About 2-[4-ethyl-5-(2-methoxy-2-oxoethoxy)carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetic acid

2-[4-ethyl-5-(2-methoxy-2-oxoethoxy)carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetic acid (PubChem CID 58065637) has the molecular formula C16H21NO8 and a molecular weight of 355.34 g/mol. Its IUPAC name is 2-[4-ethyl-5-(2-methoxy-2-oxoethoxy)carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-ethyl-5-(2-methoxy-2-oxoethoxy)carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetic acid
PubChem CID58065637
Molecular FormulaC16H21NO8
Molecular Weight355.34 g/mol
Exact Mass355.13
IUPAC Name2-[4-ethyl-5-(2-methoxy-2-oxoethoxy)carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetic acid
SMILESCCC1C(C(=O)OCC(=O)O)=C(C)NC(C)=C1C(=O)OCC(=O)OC
InChIInChI=1S/C16H21NO8/c1-5-10-13(15(21)24-6-11(18)19)8(2)17-9(3)14(10)16(22)25-7-12(20)23-4/h10,17H,5-7H2,1-4H3,(H,18,19)
InChIKeyOSXQTLRDEDOJRI-UHFFFAOYSA-N
XLogP0.51
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-(2-methoxy-2-oxoethoxy)carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetic acid?
The IUPAC name of 2-[4-ethyl-5-(2-methoxy-2-oxoethoxy)carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetic acid (CID 58065637) is 2-[4-ethyl-5-(2-methoxy-2-oxoethoxy)carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetic acid.
What is the SMILES notation for 2-[4-ethyl-5-(2-methoxy-2-oxoethoxy)carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetic acid?
The canonical SMILES for 2-[4-ethyl-5-(2-methoxy-2-oxoethoxy)carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetic acid is CCC1C(C(=O)OCC(=O)O)=C(C)NC(C)=C1C(=O)OCC(=O)OC.
What is the InChIKey of 2-[4-ethyl-5-(2-methoxy-2-oxoethoxy)carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetic acid?
The InChIKey is OSXQTLRDEDOJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO8/c1-5-10-13(15(21)24-6-11(18)19)8(2)17-9(3)14(10)16(22)25-7-12(20)23-4/h10,17H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 2-[4-ethyl-5-(2-methoxy-2-oxoethoxy)carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetic acid?
2-[4-ethyl-5-(2-methoxy-2-oxoethoxy)carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetic acid has a molecular weight of 355.34 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-(2-methoxy-2-oxoethoxy)carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetic acid is sourced from PubChem (CID 58065637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).