(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-bis(difluoromethyl)-3,3-dimethylcyclopropane-1-carboxylate

C17H19F4NO4 — CID 19822543

IUPAC(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-bis(difluoromethyl)-3,3-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C(F)F)C(F)F
InChIInChI=1S/C17H19F4NO4/c1-16(2)10(17(16,14(18)19)15(20)21)13(25)26-7-22-11(23)8-5-3-4-6-9(8)12(22)24/h10,14-15H,3-7H2,1-2H3
InChIKeyXSQHTPWJHYODHL-UHFFFAOYSA-N
MW377.33 g/mol
LogP2.90
Rot. Bonds5

About (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-bis(difluoromethyl)-3,3-dimethylcyclopropane-1-carboxylate

(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-bis(difluoromethyl)-3,3-dimethylcyclopropane-1-carboxylate (PubChem CID 19822543) has the molecular formula C17H19F4NO4 and a molecular weight of 377.33 g/mol. Its IUPAC name is (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-bis(difluoromethyl)-3,3-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-bis(difluoromethyl)-3,3-dimethylcyclopropane-1-carboxylate
PubChem CID19822543
Molecular FormulaC17H19F4NO4
Molecular Weight377.33 g/mol
Exact Mass377.13
IUPAC Name(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-bis(difluoromethyl)-3,3-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C(F)F)C(F)F
InChIInChI=1S/C17H19F4NO4/c1-16(2)10(17(16,14(18)19)15(20)21)13(25)26-7-22-11(23)8-5-3-4-6-9(8)12(22)24/h10,14-15H,3-7H2,1-2H3
InChIKeyXSQHTPWJHYODHL-UHFFFAOYSA-N
XLogP2.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.33
LogP ≤ 52.90
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 (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-bis(difluoromethyl)-3,3-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-bis(difluoromethyl)-3,3-dimethylcyclopropane-1-carboxylate (CID 19822543) is (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-bis(difluoromethyl)-3,3-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-bis(difluoromethyl)-3,3-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-bis(difluoromethyl)-3,3-dimethylcyclopropane-1-carboxylate is CC1(C)C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C(F)F)C(F)F.
What is the InChIKey of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-bis(difluoromethyl)-3,3-dimethylcyclopropane-1-carboxylate?
The InChIKey is XSQHTPWJHYODHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F4NO4/c1-16(2)10(17(16,14(18)19)15(20)21)13(25)26-7-22-11(23)8-5-3-4-6-9(8)12(22)24/h10,14-15H,3-7H2,1-2H3.
What are the key properties of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-bis(difluoromethyl)-3,3-dimethylcyclopropane-1-carboxylate?
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-bis(difluoromethyl)-3,3-dimethylcyclopropane-1-carboxylate has a molecular weight of 377.33 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl 2,2-bis(difluoromethyl)-3,3-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 19822543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).