(7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate

C15H21NO4 — CID 130276978

IUPAC(7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate
SMILESCCCN1C(=O)C2C(C)C=CC(COC(C)=O)C2C1=O
InChIInChI=1S/C15H21NO4/c1-4-7-16-14(18)12-9(2)5-6-11(8-20-10(3)17)13(12)15(16)19/h5-6,9,11-13H,4,7-8H2,1-3H3
InChIKeyDIWMWMNQNYWBAD-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.38
Rot. Bonds4

About (7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate

(7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate (PubChem CID 130276978) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate.

Molecular Properties

Compound Name(7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate
PubChem CID130276978
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate
SMILESCCCN1C(=O)C2C(C)C=CC(COC(C)=O)C2C1=O
InChIInChI=1S/C15H21NO4/c1-4-7-16-14(18)12-9(2)5-6-11(8-20-10(3)17)13(12)15(16)19/h5-6,9,11-13H,4,7-8H2,1-3H3
InChIKeyDIWMWMNQNYWBAD-UHFFFAOYSA-N
XLogP1.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate?
The IUPAC name of (7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate (CID 130276978) is (7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate.
What is the SMILES notation for (7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate?
The canonical SMILES for (7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate is CCCN1C(=O)C2C(C)C=CC(COC(C)=O)C2C1=O.
What is the InChIKey of (7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate?
The InChIKey is DIWMWMNQNYWBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-7-16-14(18)12-9(2)5-6-11(8-20-10(3)17)13(12)15(16)19/h5-6,9,11-13H,4,7-8H2,1-3H3.
What are the key properties of (7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate?
(7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate has a molecular weight of 279.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-1,3-dioxo-2-propyl-3a,4,7,7a-tetrahydroisoindol-4-yl)methyl acetate is sourced from PubChem (CID 130276978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).