methyl (7R,8aS)-5-methyl-7-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate

C16H19NO3 — CID 10564179

IUPACmethyl (7R,8aS)-5-methyl-7-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
SMILESCOC(=O)C1=C(C)N2CCO[C@H]2C[C@@H]1c1ccccc1
InChIInChI=1S/C16H19NO3/c1-11-15(16(18)19-2)13(12-6-4-3-5-7-12)10-14-17(11)8-9-20-14/h3-7,13-14H,8-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyAOCZIBWTJRPJPB-KGLIPLIRSA-N
MW273.33 g/mol
LogP2.28
Rot. Bonds2

About methyl (7R,8aS)-5-methyl-7-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate

methyl (7R,8aS)-5-methyl-7-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (PubChem CID 10564179) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl (7R,8aS)-5-methyl-7-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl (7R,8aS)-5-methyl-7-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
PubChem CID10564179
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl (7R,8aS)-5-methyl-7-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate
SMILESCOC(=O)C1=C(C)N2CCO[C@H]2C[C@@H]1c1ccccc1
InChIInChI=1S/C16H19NO3/c1-11-15(16(18)19-2)13(12-6-4-3-5-7-12)10-14-17(11)8-9-20-14/h3-7,13-14H,8-10H2,1-2H3/t13-,14+/m1/s1
InChIKeyAOCZIBWTJRPJPB-KGLIPLIRSA-N
XLogP2.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (7R,8aS)-5-methyl-7-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The IUPAC name of methyl (7R,8aS)-5-methyl-7-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate (CID 10564179) is methyl (7R,8aS)-5-methyl-7-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl (7R,8aS)-5-methyl-7-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The canonical SMILES for methyl (7R,8aS)-5-methyl-7-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is COC(=O)C1=C(C)N2CCO[C@H]2C[C@@H]1c1ccccc1.
What is the InChIKey of methyl (7R,8aS)-5-methyl-7-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
The InChIKey is AOCZIBWTJRPJPB-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-15(16(18)19-2)13(12-6-4-3-5-7-12)10-14-17(11)8-9-20-14/h3-7,13-14H,8-10H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of methyl (7R,8aS)-5-methyl-7-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate?
methyl (7R,8aS)-5-methyl-7-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7R,8aS)-5-methyl-7-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-6-carboxylate is sourced from PubChem (CID 10564179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).