3-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione

C13H19NO4 — CID 114143758

IUPAC3-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC1OCCC1(O)CN1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C13H19NO4/c1-8-13(17,4-5-18-8)7-14-11(15)9-2-3-10(6-9)12(14)16/h8-10,17H,2-7H2,1H3
InChIKeyFOIIPYUMNVPHOJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.31
Rot. Bonds2

About 3-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione

3-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 114143758) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID114143758
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC1OCCC1(O)CN1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C13H19NO4/c1-8-13(17,4-5-18-8)7-14-11(15)9-2-3-10(6-9)12(14)16/h8-10,17H,2-7H2,1H3
InChIKeyFOIIPYUMNVPHOJ-UHFFFAOYSA-N
XLogP0.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione (CID 114143758) is 3-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione is CC1OCCC1(O)CN1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 3-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is FOIIPYUMNVPHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8-13(17,4-5-18-8)7-14-11(15)9-2-3-10(6-9)12(14)16/h8-10,17H,2-7H2,1H3.
What are the key properties of 3-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 253.30 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 114143758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).