methyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate

C16H21NO4 — CID 68782200

IUPACmethyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(CN2C(=O)C3CC=CCC3C2=O)C1(C)C
InChIInChI=1S/C16H21NO4/c1-16(2)11(12(16)15(20)21-3)8-17-13(18)9-6-4-5-7-10(9)14(17)19/h4-5,9-12H,6-8H2,1-3H3
InChIKeyXTHPYBBULAYRGG-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.38
Rot. Bonds3

About methyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate

methyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 68782200) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID68782200
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(CN2C(=O)C3CC=CCC3C2=O)C1(C)C
InChIInChI=1S/C16H21NO4/c1-16(2)11(12(16)15(20)21-3)8-17-13(18)9-6-4-5-7-10(9)14(17)19/h4-5,9-12H,6-8H2,1-3H3
InChIKeyXTHPYBBULAYRGG-UHFFFAOYSA-N
XLogP1.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
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 methyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 68782200) is methyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)C1C(CN2C(=O)C3CC=CCC3C2=O)C1(C)C.
What is the InChIKey of methyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is XTHPYBBULAYRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2)11(12(16)15(20)21-3)8-17-13(18)9-6-4-5-7-10(9)14(17)19/h4-5,9-12H,6-8H2,1-3H3.
What are the key properties of methyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate?
methyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 68782200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).