(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate

C17H23NO4 — CID 154188425

IUPAC(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OCN2C(=O)C3CC=CCC3C2=O)C1(C)C
InChIInChI=1S/C17H23NO4/c1-16(2)12(17(16,3)4)15(21)22-9-18-13(19)10-7-5-6-8-11(10)14(18)20/h5-6,10-12H,7-9H2,1-4H3
InChIKeyPWGSFLCGXYSKRF-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.12
Rot. Bonds3

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

(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate (PubChem CID 154188425) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
PubChem CID154188425
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C(=O)OCN2C(=O)C3CC=CCC3C2=O)C1(C)C
InChIInChI=1S/C17H23NO4/c1-16(2)12(17(16,3)4)15(21)22-9-18-13(19)10-7-5-6-8-11(10)14(18)20/h5-6,10-12H,7-9H2,1-4H3
InChIKeyPWGSFLCGXYSKRF-UHFFFAOYSA-N
XLogP2.12
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.12
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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Related Compounds

methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate
CID 15429945
6-(1,3-Dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoate
CID 53448611
(1,3-Dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 13135107
(1,3-Dioxo-3a,4,5,6-tetrahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 20236475
(7-methylidene-1,3-dioxo-4,7a-dihydro-3aH-isoindol-2-yl)methyl acetate
CID 21431917
2-Ethylhexyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate
CID 21692049
Butyl 6-(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)hexanoate
CID 21692052
(1,3-Dioxo-4,7-dihydroisoindol-2-yl)methyl 3-buta-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate
CID 54056990
(1,3-Dioxo-4,7-dihydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylbuta-1,3-dienyl)cyclopropane-1-carboxylate
CID 54328257
1-[(1,3-Dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 67934205
Butyl 7a-methyl-7-methylidene-1,3-dioxo-3a,4-dihydroisoindole-2-carboxylate
CID 68132205
Methyl 3-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 68782200

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The IUPAC name of (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate (CID 154188425) is (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate.
What is the SMILES notation for (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The canonical SMILES for (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate is CC1(C)C(C(=O)OCN2C(=O)C3CC=CCC3C2=O)C1(C)C.
What is the InChIKey of (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
The InChIKey is PWGSFLCGXYSKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-16(2)12(17(16,3)4)15(21)22-9-18-13(19)10-7-5-6-8-11(10)14(18)20/h5-6,10-12H,7-9H2,1-4H3.
What are the key properties of (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate?
(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate is sourced from PubChem (CID 154188425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).