(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C19H25NO4 — CID 20975862

IUPAC(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1C(C)(C)C1(C)C(=O)ON1C(=O)C2=C(CCCC2)C1=O
InChIInChI=1S/C19H25NO4/c1-11(2)10-14-18(3,4)19(14,5)17(23)24-20-15(21)12-8-6-7-9-13(12)16(20)22/h10,14H,6-9H2,1-5H3
InChIKeyCDTZKPBBDRCBLJ-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.31
Rot. Bonds3

About (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 20975862) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID20975862
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1C(C)(C)C1(C)C(=O)ON1C(=O)C2=C(CCCC2)C1=O
InChIInChI=1S/C19H25NO4/c1-11(2)10-14-18(3,4)19(14,5)17(23)24-20-15(21)12-8-6-7-9-13(12)16(20)22/h10,14H,6-9H2,1-5H3
InChIKeyCDTZKPBBDRCBLJ-UHFFFAOYSA-N
XLogP3.31
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.31
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 (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 20975862) is (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=CC1C(C)(C)C1(C)C(=O)ON1C(=O)C2=C(CCCC2)C1=O.
What is the InChIKey of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is CDTZKPBBDRCBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-11(2)10-14-18(3,4)19(14,5)17(23)24-20-15(21)12-8-6-7-9-13(12)16(20)22/h10,14H,6-9H2,1-5H3.
What are the key properties of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl) 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.31, 3 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) 1,2,2-trimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 20975862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).