ethyl (2R,3R,3aR)-3-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate

C17H21NO4 — CID 15350331

IUPACethyl (2R,3R,3aR)-3-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1ON2CCCC[C@@H]2[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C17H21NO4/c1-2-21-17(20)16-14(13-10-6-7-11-18(13)22-16)15(19)12-8-4-3-5-9-12/h3-5,8-9,13-14,16H,2,6-7,10-11H2,1H3/t13-,14+,16-/m1/s1
InChIKeyOLSRKERSLWQXBN-IJEWVQPXSA-N
MW303.36 g/mol
LogP2.22
Rot. Bonds4

About ethyl (2R,3R,3aR)-3-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate

ethyl (2R,3R,3aR)-3-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate (PubChem CID 15350331) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is ethyl (2R,3R,3aR)-3-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,3aR)-3-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
PubChem CID15350331
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Nameethyl (2R,3R,3aR)-3-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
SMILESCCOC(=O)[C@@H]1ON2CCCC[C@@H]2[C@H]1C(=O)c1ccccc1
InChIInChI=1S/C17H21NO4/c1-2-21-17(20)16-14(13-10-6-7-11-18(13)22-16)15(19)12-8-4-3-5-9-12/h3-5,8-9,13-14,16H,2,6-7,10-11H2,1H3/t13-,14+,16-/m1/s1
InChIKeyOLSRKERSLWQXBN-IJEWVQPXSA-N
XLogP2.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (2R,3R,3aR)-3-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,3aR)-3-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The IUPAC name of ethyl (2R,3R,3aR)-3-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate (CID 15350331) is ethyl (2R,3R,3aR)-3-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R,3aR)-3-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3R,3aR)-3-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate is CCOC(=O)[C@@H]1ON2CCCC[C@@H]2[C@H]1C(=O)c1ccccc1.
What is the InChIKey of ethyl (2R,3R,3aR)-3-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The InChIKey is OLSRKERSLWQXBN-IJEWVQPXSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-21-17(20)16-14(13-10-6-7-11-18(13)22-16)15(19)12-8-4-3-5-9-12/h3-5,8-9,13-14,16H,2,6-7,10-11H2,1H3/t13-,14+,16-/m1/s1.
What are the key properties of ethyl (2R,3R,3aR)-3-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
ethyl (2R,3R,3aR)-3-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,3aR)-3-benzoyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate is sourced from PubChem (CID 15350331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).