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

C11H17NO4 — CID 15349321

IUPACmethyl (2S,3S,3aR)-3-acetyl-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(C)=O
InChIInChI=1S/C11H17NO4/c1-7(13)9-8-5-3-4-6-12(8)16-10(9)11(14)15-2/h8-10H,3-6H2,1-2H3/t8-,9+,10+/m1/s1
InChIKeyOTNFZCVVMPFRCD-UTLUCORTSA-N
MW227.26 g/mol
LogP0.53
Rot. Bonds2

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

methyl (2S,3S,3aR)-3-acetyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate (PubChem CID 15349321) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl (2S,3S,3aR)-3-acetyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,3aR)-3-acetyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
PubChem CID15349321
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namemethyl (2S,3S,3aR)-3-acetyl-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(C)=O
InChIInChI=1S/C11H17NO4/c1-7(13)9-8-5-3-4-6-12(8)16-10(9)11(14)15-2/h8-10H,3-6H2,1-2H3/t8-,9+,10+/m1/s1
InChIKeyOTNFZCVVMPFRCD-UTLUCORTSA-N
XLogP0.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,3aR)-3-acetyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The IUPAC name of methyl (2S,3S,3aR)-3-acetyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate (CID 15349321) is methyl (2S,3S,3aR)-3-acetyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,3aR)-3-acetyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The canonical SMILES for methyl (2S,3S,3aR)-3-acetyl-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(C)=O.
What is the InChIKey of methyl (2S,3S,3aR)-3-acetyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The InChIKey is OTNFZCVVMPFRCD-UTLUCORTSA-N. The full InChI is InChI=1S/C11H17NO4/c1-7(13)9-8-5-3-4-6-12(8)16-10(9)11(14)15-2/h8-10H,3-6H2,1-2H3/t8-,9+,10+/m1/s1.
What are the key properties of methyl (2S,3S,3aR)-3-acetyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
methyl (2S,3S,3aR)-3-acetyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,3aR)-3-acetyl-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate is sourced from PubChem (CID 15349321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).