5-O-tert-butyl 3-O-ethyl 4-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate

C20H24N2O5 — CID 68644058

IUPAC5-O-tert-butyl 3-O-ethyl 4-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1noc2c1C(c1ccccc1)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H24N2O5/c1-5-25-18(23)16-15-14(27-21-16)11-12-22(19(24)26-20(2,3)4)17(15)13-9-7-6-8-10-13/h6-10,17H,5,11-12H2,1-4H3
InChIKeyVTUKWXQQRLWKKA-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.73
Rot. Bonds3

About 5-O-tert-butyl 3-O-ethyl 4-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl 4-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate (PubChem CID 68644058) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 4-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 4-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
PubChem CID68644058
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name5-O-tert-butyl 3-O-ethyl 4-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1noc2c1C(c1ccccc1)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C20H24N2O5/c1-5-25-18(23)16-15-14(27-21-16)11-12-22(19(24)26-20(2,3)4)17(15)13-9-7-6-8-10-13/h6-10,17H,5,11-12H2,1-4H3
InChIKeyVTUKWXQQRLWKKA-UHFFFAOYSA-N
XLogP3.73
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 126651087
tert-butyl 2-(3-ethoxycarbonylphenyl)pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
ethyl 5-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,2-oxazole-3-carboxylate;1,2-oxazole
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1-O-tert-butyl 5-O-ethyl 4-hydroxy-6-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 59255988
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-phenylpyrazole-3-carboxylate
CID 138857628
1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate
CID 132821013
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
5-O-tert-butyl 3-O-ethyl 4-[4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 175692898
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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 4-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 4-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate (CID 68644058) is 5-O-tert-butyl 3-O-ethyl 4-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 4-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 4-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate is CCOC(=O)c1noc2c1C(c1ccccc1)N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 4-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate?
The InChIKey is VTUKWXQQRLWKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-5-25-18(23)16-15-14(27-21-16)11-12-22(19(24)26-20(2,3)4)17(15)13-9-7-6-8-10-13/h6-10,17H,5,11-12H2,1-4H3.
What are the key properties of 5-O-tert-butyl 3-O-ethyl 4-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 4-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate has a molecular weight of 372.42 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl 4-phenyl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 68644058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).