(2S,3aS)-2-ethoxy-2,3,3a,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridin-4-one

C9H15NO3 — CID 165351500

IUPAC(2S,3aS)-2-ethoxy-2,3,3a,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridin-4-one
SMILESCCO[C@@H]1C[C@H]2C(=O)CCCN2O1
InChIInChI=1S/C9H15NO3/c1-2-12-9-6-7-8(11)4-3-5-10(7)13-9/h7,9H,2-6H2,1H3/t7-,9-/m0/s1
InChIKeyPWHXGIAYHGYRPK-CBAPKCEASA-N
MW185.22 g/mol
LogP0.72
Rot. Bonds2

About (2S,3aS)-2-ethoxy-2,3,3a,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridin-4-one

(2S,3aS)-2-ethoxy-2,3,3a,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridin-4-one (PubChem CID 165351500) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (2S,3aS)-2-ethoxy-2,3,3a,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridin-4-one.

Molecular Properties

Compound Name(2S,3aS)-2-ethoxy-2,3,3a,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridin-4-one
PubChem CID165351500
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(2S,3aS)-2-ethoxy-2,3,3a,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridin-4-one
SMILESCCO[C@@H]1C[C@H]2C(=O)CCCN2O1
InChIInChI=1S/C9H15NO3/c1-2-12-9-6-7-8(11)4-3-5-10(7)13-9/h7,9H,2-6H2,1H3/t7-,9-/m0/s1
InChIKeyPWHXGIAYHGYRPK-CBAPKCEASA-N
XLogP0.72
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS)-2-ethoxy-2,3,3a,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridin-4-one?
The IUPAC name of (2S,3aS)-2-ethoxy-2,3,3a,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridin-4-one (CID 165351500) is (2S,3aS)-2-ethoxy-2,3,3a,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridin-4-one.
What is the SMILES notation for (2S,3aS)-2-ethoxy-2,3,3a,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridin-4-one?
The canonical SMILES for (2S,3aS)-2-ethoxy-2,3,3a,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridin-4-one is CCO[C@@H]1C[C@H]2C(=O)CCCN2O1.
What is the InChIKey of (2S,3aS)-2-ethoxy-2,3,3a,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridin-4-one?
The InChIKey is PWHXGIAYHGYRPK-CBAPKCEASA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-12-9-6-7-8(11)4-3-5-10(7)13-9/h7,9H,2-6H2,1H3/t7-,9-/m0/s1.
What are the key properties of (2S,3aS)-2-ethoxy-2,3,3a,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridin-4-one?
(2S,3aS)-2-ethoxy-2,3,3a,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridin-4-one has a molecular weight of 185.22 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS)-2-ethoxy-2,3,3a,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridin-4-one is sourced from PubChem (CID 165351500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).