2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C20H18N2O5 — CID 43056538

IUPAC2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(C3CC3)cc(C(=O)OCCOC(=O)c3ccccc3)c12
InChIInChI=1S/C20H18N2O5/c1-12-17-15(11-16(13-7-8-13)21-18(17)27-22-12)20(24)26-10-9-25-19(23)14-5-3-2-4-6-14/h2-6,11,13H,7-10H2,1H3
InChIKeyDJSYEPBSWBMTTC-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.42
Rot. Bonds6

About 2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 43056538) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID43056538
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(C3CC3)cc(C(=O)OCCOC(=O)c3ccccc3)c12
InChIInChI=1S/C20H18N2O5/c1-12-17-15(11-16(13-7-8-13)21-18(17)27-22-12)20(24)26-10-9-25-19(23)14-5-3-2-4-6-14/h2-6,11,13H,7-10H2,1H3
InChIKeyDJSYEPBSWBMTTC-UHFFFAOYSA-N
XLogP3.42
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of 2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 43056538) is 2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for 2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for 2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(C3CC3)cc(C(=O)OCCOC(=O)c3ccccc3)c12.
What is the InChIKey of 2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is DJSYEPBSWBMTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-12-17-15(11-16(13-7-8-13)21-18(17)27-22-12)20(24)26-10-9-25-19(23)14-5-3-2-4-6-14/h2-6,11,13H,7-10H2,1H3.
What are the key properties of 2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 366.37 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxyethyl 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 43056538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).