1-[(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid

C19H25NO4 — CID 67934205

IUPAC1-[(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC(C)=CC1C(C)(C)C1(CN1C(=O)C2C=CCCC2C1=O)C(=O)O
InChIInChI=1S/C19H25NO4/c1-11(2)9-14-18(3,4)19(14,17(23)24)10-20-15(21)12-7-5-6-8-13(12)16(20)22/h5,7,9,12-14H,6,8,10H2,1-4H3,(H,23,24)
InChIKeyMRZDDUCWTWGPQJ-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.63
Rot. Bonds4

About 1-[(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid

1-[(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid (PubChem CID 67934205) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 1-[(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
PubChem CID67934205
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name1-[(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
SMILESCC(C)=CC1C(C)(C)C1(CN1C(=O)C2C=CCCC2C1=O)C(=O)O
InChIInChI=1S/C19H25NO4/c1-11(2)9-14-18(3,4)19(14,17(23)24)10-20-15(21)12-7-5-6-8-13(12)16(20)22/h5,7,9,12-14H,6,8,10H2,1-4H3,(H,23,24)
InChIKeyMRZDDUCWTWGPQJ-UHFFFAOYSA-N
XLogP2.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 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) is 1-[(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid is CC(C)=CC1C(C)(C)C1(CN1C(=O)C2C=CCCC2C1=O)C(=O)O.
What is the InChIKey of 1-[(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
The InChIKey is MRZDDUCWTWGPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-11(2)9-14-18(3,4)19(14,17(23)24)10-20-15(21)12-7-5-6-8-13(12)16(20)22/h5,7,9,12-14H,6,8,10H2,1-4H3,(H,23,24).
What are the key properties of 1-[(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid?
1-[(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dioxo-3a,4,5,7a-tetrahydroisoindol-2-yl)methyl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 67934205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).