ethyl 2-[(7S,8aR)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl]acetate

C13H21NO4 — CID 86657748

IUPACethyl 2-[(7S,8aR)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl]acetate
SMILESCCOC(=O)C[C@H]1CCN2C(=O)OC(C)(C)[C@H]2C1
InChIInChI=1S/C13H21NO4/c1-4-17-11(15)8-9-5-6-14-10(7-9)13(2,3)18-12(14)16/h9-10H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyMBKSUSOYNZEEFZ-VHSXEESVSA-N
MW255.31 g/mol
LogP1.95
Rot. Bonds3

About ethyl 2-[(7S,8aR)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl]acetate

ethyl 2-[(7S,8aR)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl]acetate (PubChem CID 86657748) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is ethyl 2-[(7S,8aR)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(7S,8aR)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl]acetate
PubChem CID86657748
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nameethyl 2-[(7S,8aR)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl]acetate
SMILESCCOC(=O)C[C@H]1CCN2C(=O)OC(C)(C)[C@H]2C1
InChIInChI=1S/C13H21NO4/c1-4-17-11(15)8-9-5-6-14-10(7-9)13(2,3)18-12(14)16/h9-10H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyMBKSUSOYNZEEFZ-VHSXEESVSA-N
XLogP1.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(7S,8aR)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

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2-O-tert-butyl 3-O-methyl (3S,4R,6S)-6-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
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2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5S)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
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2-O-tert-butyl 3-O-ethyl (1R,3S,4S,5R)-5-fluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
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2-O-tert-butyl 3-O-ethyl (1R,3S,4S)-5,5-difluoro-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7S,8aR)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl]acetate?
The IUPAC name of ethyl 2-[(7S,8aR)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl]acetate (CID 86657748) is ethyl 2-[(7S,8aR)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[(7S,8aR)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl]acetate?
The canonical SMILES for ethyl 2-[(7S,8aR)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl]acetate is CCOC(=O)C[C@H]1CCN2C(=O)OC(C)(C)[C@H]2C1.
What is the InChIKey of ethyl 2-[(7S,8aR)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl]acetate?
The InChIKey is MBKSUSOYNZEEFZ-VHSXEESVSA-N. The full InChI is InChI=1S/C13H21NO4/c1-4-17-11(15)8-9-5-6-14-10(7-9)13(2,3)18-12(14)16/h9-10H,4-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of ethyl 2-[(7S,8aR)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl]acetate?
ethyl 2-[(7S,8aR)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl]acetate has a molecular weight of 255.31 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7S,8aR)-1,1-dimethyl-3-oxo-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridin-7-yl]acetate is sourced from PubChem (CID 86657748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).