methyl (3aS,7S)-3-acetyl-7-(2-methoxy-2-oxoethyl)-3a-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate

C15H21NO6 — CID 102063222

IUPACmethyl (3aS,7S)-3-acetyl-7-(2-methoxy-2-oxoethyl)-3a-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
SMILESCOC(=O)C[C@@H]1CCC[C@@]2(C)C(C(C)=O)=C(C(=O)OC)ON12
InChIInChI=1S/C15H21NO6/c1-9(17)12-13(14(19)21-4)22-16-10(8-11(18)20-3)6-5-7-15(12,16)2/h10H,5-8H2,1-4H3/t10-,15-/m0/s1
InChIKeyRDKILGWOJQRFPT-BONVTDFDSA-N
MW311.33 g/mol
LogP1.12
Rot. Bonds4

About methyl (3aS,7S)-3-acetyl-7-(2-methoxy-2-oxoethyl)-3a-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate

methyl (3aS,7S)-3-acetyl-7-(2-methoxy-2-oxoethyl)-3a-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate (PubChem CID 102063222) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is methyl (3aS,7S)-3-acetyl-7-(2-methoxy-2-oxoethyl)-3a-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,7S)-3-acetyl-7-(2-methoxy-2-oxoethyl)-3a-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
PubChem CID102063222
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Namemethyl (3aS,7S)-3-acetyl-7-(2-methoxy-2-oxoethyl)-3a-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate
SMILESCOC(=O)C[C@@H]1CCC[C@@]2(C)C(C(C)=O)=C(C(=O)OC)ON12
InChIInChI=1S/C15H21NO6/c1-9(17)12-13(14(19)21-4)22-16-10(8-11(18)20-3)6-5-7-15(12,16)2/h10H,5-8H2,1-4H3/t10-,15-/m0/s1
InChIKeyRDKILGWOJQRFPT-BONVTDFDSA-N
XLogP1.12
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (3aS,7S)-3-acetyl-7-(2-methoxy-2-oxoethyl)-3a-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate with MolForge

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Related Compounds

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methyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate
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methyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,7S)-3-acetyl-7-(2-methoxy-2-oxoethyl)-3a-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The IUPAC name of methyl (3aS,7S)-3-acetyl-7-(2-methoxy-2-oxoethyl)-3a-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate (CID 102063222) is methyl (3aS,7S)-3-acetyl-7-(2-methoxy-2-oxoethyl)-3a-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate.
What is the SMILES notation for methyl (3aS,7S)-3-acetyl-7-(2-methoxy-2-oxoethyl)-3a-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The canonical SMILES for methyl (3aS,7S)-3-acetyl-7-(2-methoxy-2-oxoethyl)-3a-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate is COC(=O)C[C@@H]1CCC[C@@]2(C)C(C(C)=O)=C(C(=O)OC)ON12.
What is the InChIKey of methyl (3aS,7S)-3-acetyl-7-(2-methoxy-2-oxoethyl)-3a-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
The InChIKey is RDKILGWOJQRFPT-BONVTDFDSA-N. The full InChI is InChI=1S/C15H21NO6/c1-9(17)12-13(14(19)21-4)22-16-10(8-11(18)20-3)6-5-7-15(12,16)2/h10H,5-8H2,1-4H3/t10-,15-/m0/s1.
What are the key properties of methyl (3aS,7S)-3-acetyl-7-(2-methoxy-2-oxoethyl)-3a-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate?
methyl (3aS,7S)-3-acetyl-7-(2-methoxy-2-oxoethyl)-3a-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate has a molecular weight of 311.33 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,7S)-3-acetyl-7-(2-methoxy-2-oxoethyl)-3a-methyl-4,5,6,7-tetrahydro-[1,2]oxazolo[2,3-a]pyridine-2-carboxylate is sourced from PubChem (CID 102063222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).