3-ethyl-5-[3-(2-methoxyethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methyl-5-oxopentanoic acid

C18H27N3O6 — CID 11952242

IUPAC3-ethyl-5-[3-(2-methoxyethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methyl-5-oxopentanoic acid
SMILESCCC(C)(CC(=O)O)CC(=O)N1CCc2onc(C(=O)NCCOC)c2C1
InChIInChI=1S/C18H27N3O6/c1-4-18(2,10-15(23)24)9-14(22)21-7-5-13-12(11-21)16(20-27-13)17(25)19-6-8-26-3/h4-11H2,1-3H3,(H,19,25)(H,23,24)
InChIKeyHURRWFYBIJYVPF-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.22
Rot. Bonds9

About 3-ethyl-5-[3-(2-methoxyethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methyl-5-oxopentanoic acid

3-ethyl-5-[3-(2-methoxyethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 11952242) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-ethyl-5-[3-(2-methoxyethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name3-ethyl-5-[3-(2-methoxyethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methyl-5-oxopentanoic acid
PubChem CID11952242
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Name3-ethyl-5-[3-(2-methoxyethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methyl-5-oxopentanoic acid
SMILESCCC(C)(CC(=O)O)CC(=O)N1CCc2onc(C(=O)NCCOC)c2C1
InChIInChI=1S/C18H27N3O6/c1-4-18(2,10-15(23)24)9-14(22)21-7-5-13-12(11-21)16(20-27-13)17(25)19-6-8-26-3/h4-11H2,1-3H3,(H,19,25)(H,23,24)
InChIKeyHURRWFYBIJYVPF-UHFFFAOYSA-N
XLogP1.22
TPSA121.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[3-(2-methoxyethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 3-ethyl-5-[3-(2-methoxyethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methyl-5-oxopentanoic acid (CID 11952242) is 3-ethyl-5-[3-(2-methoxyethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 3-ethyl-5-[3-(2-methoxyethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 3-ethyl-5-[3-(2-methoxyethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methyl-5-oxopentanoic acid is CCC(C)(CC(=O)O)CC(=O)N1CCc2onc(C(=O)NCCOC)c2C1.
What is the InChIKey of 3-ethyl-5-[3-(2-methoxyethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is HURRWFYBIJYVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6/c1-4-18(2,10-15(23)24)9-14(22)21-7-5-13-12(11-21)16(20-27-13)17(25)19-6-8-26-3/h4-11H2,1-3H3,(H,19,25)(H,23,24).
What are the key properties of 3-ethyl-5-[3-(2-methoxyethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methyl-5-oxopentanoic acid?
3-ethyl-5-[3-(2-methoxyethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 381.43 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[3-(2-methoxyethylcarbamoyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 11952242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).