trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C19H25NO4 — CID 6928268

IUPACtrans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=C[C@H]1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
InChIInChI=1S/C19H25NO4/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/h9,14-15H,5-8,10H2,1-4H3/t14-,15-/m0/s1
InChIKeyCXBMCYHAMVGWJQ-GJZGRUSLSA-N
MW331.41 g/mol
LogP2.96
Rot. Bonds4

About trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 6928268) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID6928268
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nametrans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=C[C@H]1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C
InChIInChI=1S/C19H25NO4/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/h9,14-15H,5-8,10H2,1-4H3/t14-,15-/m0/s1
InChIKeyCXBMCYHAMVGWJQ-GJZGRUSLSA-N
XLogP2.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.96
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 trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 6928268) is trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=C[C@H]1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C.
What is the InChIKey of trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is CXBMCYHAMVGWJQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H25NO4/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/h9,14-15H,5-8,10H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 6928268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).