(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C19H27NO4 — CID 13135107

IUPAC(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1C(C(=O)OCN2C(=O)C3CCCCC3C2=O)C1(C)C
InChIInChI=1S/C19H27NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,12-15H,5-8,10H2,1-4H3
InChIKeyMXUDEVKPARGVCW-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.90
Rot. Bonds4

About (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 13135107) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID13135107
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1C(C(=O)OCN2C(=O)C3CCCCC3C2=O)C1(C)C
InChIInChI=1S/C19H27NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,12-15H,5-8,10H2,1-4H3
InChIKeyMXUDEVKPARGVCW-UHFFFAOYSA-N
XLogP2.90
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.90
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-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of (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) is (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=CC1C(C(=O)OCN2C(=O)C3CCCCC3C2=O)C1(C)C.
What is the InChIKey of (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is MXUDEVKPARGVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-11(2)9-14-15(19(14,3)4)18(23)24-10-20-16(21)12-7-5-6-8-13(12)17(20)22/h9,12-15H,5-8,10H2,1-4H3.
What are the key properties of (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 13135107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).