[(1R,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate

C18H22N2O4 — CID 99628964

IUPAC[(1R,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate
SMILESCCO[C@@H]1C[C@H](OC(=O)c2cnc3onc(CC)c3c2)C12CCC2
InChIInChI=1S/C18H22N2O4/c1-3-13-12-8-11(10-19-16(12)24-20-13)17(21)23-15-9-14(22-4-2)18(15)6-5-7-18/h8,10,14-15H,3-7,9H2,1-2H3/t14-,15+/m1/s1
InChIKeyPITISPVHTUVBNB-CABCVRRESA-N
MW330.38 g/mol
LogP3.29
Rot. Bonds5

About [(1R,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate

[(1R,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 99628964) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [(1R,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name[(1R,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate
PubChem CID99628964
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[(1R,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate
SMILESCCO[C@@H]1C[C@H](OC(=O)c2cnc3onc(CC)c3c2)C12CCC2
InChIInChI=1S/C18H22N2O4/c1-3-13-12-8-11(10-19-16(12)24-20-13)17(21)23-15-9-14(22-4-2)18(15)6-5-7-18/h8,10,14-15H,3-7,9H2,1-2H3/t14-,15+/m1/s1
InChIKeyPITISPVHTUVBNB-CABCVRRESA-N
XLogP3.29
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of [(1R,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate (CID 99628964) is [(1R,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for [(1R,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for [(1R,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate is CCO[C@@H]1C[C@H](OC(=O)c2cnc3onc(CC)c3c2)C12CCC2.
What is the InChIKey of [(1R,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is PITISPVHTUVBNB-CABCVRRESA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-13-12-8-11(10-19-16(12)24-20-13)17(21)23-15-9-14(22-4-2)18(15)6-5-7-18/h8,10,14-15H,3-7,9H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of [(1R,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate?
[(1R,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-ethoxyspiro[3.3]heptan-3-yl] 3-ethyl-[1,2]oxazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 99628964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).