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

C13H21NO4 — CID 15350328

IUPACmethyl (2R,3R,3aR)-3-(2-methylpropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1ON2CCCC[C@@H]2[C@H]1C(=O)C(C)C
InChIInChI=1S/C13H21NO4/c1-8(2)11(15)10-9-6-4-5-7-14(9)18-12(10)13(16)17-3/h8-10,12H,4-7H2,1-3H3/t9-,10+,12-/m1/s1
InChIKeyRBXNVTQMXFQJLR-JFGNBEQYSA-N
MW255.31 g/mol
LogP1.17
Rot. Bonds3

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

methyl (2R,3R,3aR)-3-(2-methylpropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate (PubChem CID 15350328) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl (2R,3R,3aR)-3-(2-methylpropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,3aR)-3-(2-methylpropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
PubChem CID15350328
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl (2R,3R,3aR)-3-(2-methylpropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1ON2CCCC[C@@H]2[C@H]1C(=O)C(C)C
InChIInChI=1S/C13H21NO4/c1-8(2)11(15)10-9-6-4-5-7-14(9)18-12(10)13(16)17-3/h8-10,12H,4-7H2,1-3H3/t9-,10+,12-/m1/s1
InChIKeyRBXNVTQMXFQJLR-JFGNBEQYSA-N
XLogP1.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3R,3aR)-3-(2-methylpropanoyl)-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 methyl (2R,3R,3aR)-3-(2-methylpropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The IUPAC name of methyl (2R,3R,3aR)-3-(2-methylpropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate (CID 15350328) is methyl (2R,3R,3aR)-3-(2-methylpropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,3aR)-3-(2-methylpropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The canonical SMILES for methyl (2R,3R,3aR)-3-(2-methylpropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate is COC(=O)[C@@H]1ON2CCCC[C@@H]2[C@H]1C(=O)C(C)C.
What is the InChIKey of methyl (2R,3R,3aR)-3-(2-methylpropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The InChIKey is RBXNVTQMXFQJLR-JFGNBEQYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-8(2)11(15)10-9-6-4-5-7-14(9)18-12(10)13(16)17-3/h8-10,12H,4-7H2,1-3H3/t9-,10+,12-/m1/s1.
What are the key properties of methyl (2R,3R,3aR)-3-(2-methylpropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
methyl (2R,3R,3aR)-3-(2-methylpropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,3aR)-3-(2-methylpropanoyl)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate is sourced from PubChem (CID 15350328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).