4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione

C13H19NO4 — CID 163095562

IUPAC4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione
SMILESCC1C(=O)OC2(CCCCN3C(=O)CCC32)C1O
InChIInChI=1S/C13H19NO4/c1-8-11(16)13(18-12(8)17)6-2-3-7-14-9(13)4-5-10(14)15/h8-9,11,16H,2-7H2,1H3
InChIKeyFPBTZQXLGBERTH-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.45
Rot. Bonds

About 4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione

4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione (PubChem CID 163095562) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione.

Molecular Properties

Compound Name4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione
PubChem CID163095562
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione
SMILESCC1C(=O)OC2(CCCCN3C(=O)CCC32)C1O
InChIInChI=1S/C13H19NO4/c1-8-11(16)13(18-12(8)17)6-2-3-7-14-9(13)4-5-10(14)15/h8-9,11,16H,2-7H2,1H3
InChIKeyFPBTZQXLGBERTH-UHFFFAOYSA-N
XLogP0.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione?
The IUPAC name of 4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione (CID 163095562) is 4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione.
What is the SMILES notation for 4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione?
The canonical SMILES for 4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione is CC1C(=O)OC2(CCCCN3C(=O)CCC32)C1O.
What is the InChIKey of 4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione?
The InChIKey is FPBTZQXLGBERTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8-11(16)13(18-12(8)17)6-2-3-7-14-9(13)4-5-10(14)15/h8-9,11,16H,2-7H2,1H3.
What are the key properties of 4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione?
4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione has a molecular weight of 253.30 g/mol, XLogP of 0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-hydroxy-3'-methylspiro[2,5,6,7,8,9a-hexahydro-1H-pyrrolo[1,2-a]azepine-9,5'-oxolane]-2',3-dione is sourced from PubChem (CID 163095562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).