methyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate

C15H20N2O5 — CID 124855242

IUPACmethyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@H](CC[C@@H](C)N2C(=O)c2cc(C)no2)O1
InChIInChI=1S/C15H20N2O5/c1-8-6-12(22-16-8)14(18)17-9(2)4-5-11-10(17)7-13(21-11)15(19)20-3/h6,9-11,13H,4-5,7H2,1-3H3/t9-,10-,11+,13+/m1/s1
InChIKeyYTYHCZWQDLFZIL-DCQANWLSSA-N
MW308.33 g/mol
LogP1.31
Rot. Bonds2

About methyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate

methyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate (PubChem CID 124855242) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
PubChem CID124855242
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namemethyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H]2[C@H](CC[C@@H](C)N2C(=O)c2cc(C)no2)O1
InChIInChI=1S/C15H20N2O5/c1-8-6-12(22-16-8)14(18)17-9(2)4-5-11-10(17)7-13(21-11)15(19)20-3/h6,9-11,13H,4-5,7H2,1-3H3/t9-,10-,11+,13+/m1/s1
InChIKeyYTYHCZWQDLFZIL-DCQANWLSSA-N
XLogP1.31
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate (CID 124855242) is methyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate is COC(=O)[C@@H]1C[C@@H]2[C@H](CC[C@@H](C)N2C(=O)c2cc(C)no2)O1.
What is the InChIKey of methyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
The InChIKey is YTYHCZWQDLFZIL-DCQANWLSSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-8-6-12(22-16-8)14(18)17-9(2)4-5-11-10(17)7-13(21-11)15(19)20-3/h6,9-11,13H,4-5,7H2,1-3H3/t9-,10-,11+,13+/m1/s1.
What are the key properties of methyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate?
methyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate has a molecular weight of 308.33 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,5R,7aS)-5-methyl-4-(3-methyl-1,2-oxazole-5-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 124855242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).