(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)propanoate

C21H25NO4 — CID 5014509

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OC1CC2CCC1(C)C2(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H25NO4/c1-12(22-17(23)14-7-5-6-8-15(14)18(22)24)19(25)26-16-11-13-9-10-21(16,4)20(13,2)3/h5-8,12-13,16H,9-11H2,1-4H3
InChIKeyVFIYZLKIHQRHBP-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.43
Rot. Bonds3

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)propanoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 5014509) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID5014509
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCC(C(=O)OC1CC2CCC1(C)C2(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H25NO4/c1-12(22-17(23)14-7-5-6-8-15(14)18(22)24)19(25)26-16-11-13-9-10-21(16,4)20(13,2)3/h5-8,12-13,16H,9-11H2,1-4H3
InChIKeyVFIYZLKIHQRHBP-UHFFFAOYSA-N
XLogP3.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.43
H-Bond Donors ≤ 50
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 (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)propanoate (CID 5014509) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)propanoate is CC(C(=O)OC1CC2CCC1(C)C2(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is VFIYZLKIHQRHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-12(22-17(23)14-7-5-6-8-15(14)18(22)24)19(25)26-16-11-13-9-10-21(16,4)20(13,2)3/h5-8,12-13,16H,9-11H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)propanoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 355.43 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 5014509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).