ethyl (3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate

C16H21NO3 — CID 10446089

IUPACethyl (3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@H]2OC[C@@H](c3ccccc3)N21
InChIInChI=1S/C16H21NO3/c1-2-19-16(18)13-9-6-10-15-17(13)14(11-20-15)12-7-4-3-5-8-12/h3-5,7-8,13-15H,2,6,9-11H2,1H3/t13-,14-,15+/m0/s1
InChIKeyVMQAFQITMCIHEY-SOUVJXGZSA-N
MW275.35 g/mol
LogP2.50
Rot. Bonds3

About ethyl (3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate

ethyl (3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate (PubChem CID 10446089) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl (3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate
PubChem CID10446089
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl (3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@H]2OC[C@@H](c3ccccc3)N21
InChIInChI=1S/C16H21NO3/c1-2-19-16(18)13-9-6-10-15-17(13)14(11-20-15)12-7-4-3-5-8-12/h3-5,7-8,13-15H,2,6,9-11H2,1H3/t13-,14-,15+/m0/s1
InChIKeyVMQAFQITMCIHEY-SOUVJXGZSA-N
XLogP2.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl (3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate?
The IUPAC name of ethyl (3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate (CID 10446089) is ethyl (3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate.
What is the SMILES notation for ethyl (3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate?
The canonical SMILES for ethyl (3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate is CCOC(=O)[C@@H]1CCC[C@H]2OC[C@@H](c3ccccc3)N21.
What is the InChIKey of ethyl (3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate?
The InChIKey is VMQAFQITMCIHEY-SOUVJXGZSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-19-16(18)13-9-6-10-15-17(13)14(11-20-15)12-7-4-3-5-8-12/h3-5,7-8,13-15H,2,6,9-11H2,1H3/t13-,14-,15+/m0/s1.
What are the key properties of ethyl (3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate?
ethyl (3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5S,8aR)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carboxylate is sourced from PubChem (CID 10446089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).