tert-butyl 3-(2-methoxyphenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

C18H20N2O5 — CID 46904966

IUPACtert-butyl 3-(2-methoxyphenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCOc1ccccc1-c1noc2c1C(=O)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H20N2O5/c1-18(2,3)24-17(22)20-10-9-13-14(16(20)21)15(19-25-13)11-7-5-6-8-12(11)23-4/h5-8H,9-10H2,1-4H3
InChIKeyGJCPCCDIHWUKEV-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.28
Rot. Bonds2

About tert-butyl 3-(2-methoxyphenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 3-(2-methoxyphenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 46904966) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is tert-butyl 3-(2-methoxyphenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methoxyphenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
PubChem CID46904966
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Nametert-butyl 3-(2-methoxyphenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate
SMILESCOc1ccccc1-c1noc2c1C(=O)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H20N2O5/c1-18(2,3)24-17(22)20-10-9-13-14(16(20)21)15(19-25-13)11-7-5-6-8-12(11)23-4/h5-8H,9-10H2,1-4H3
InChIKeyGJCPCCDIHWUKEV-UHFFFAOYSA-N
XLogP3.28
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methoxyphenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(2-methoxyphenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate (CID 46904966) is tert-butyl 3-(2-methoxyphenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methoxyphenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methoxyphenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is COc1ccccc1-c1noc2c1C(=O)N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 3-(2-methoxyphenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is GJCPCCDIHWUKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-18(2,3)24-17(22)20-10-9-13-14(16(20)21)15(19-25-13)11-7-5-6-8-12(11)23-4/h5-8H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methoxyphenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 3-(2-methoxyphenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methoxyphenyl)-4-oxo-6,7-dihydro-[1,2]oxazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 46904966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).