(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C₁₈H₂₂FNO₄ — CID 90955466

About (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 90955466) has the molecular formula C₁₈H₂₂FNO₄ and a molecular weight of 335.38 g/mol. Its IUPAC name is (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
• PubChem CID: 90955466
• Molecular Formula: C₁₈H₂₂FNO₄
• Molecular Weight: 335.38 g/mol
• Exact Mass: 335.15
• IUPAC Name: (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
• SMILES: CC(F)=CC1[C@@H](C(=O)OCn2c(O)c3c(c2O)CCC=C3)C1(C)C
• InChI: InChI=1S/C18H22FNO4/c1-10(19)8-13-14(18(13,2)3)17(23)24-9-20-15(21)11-6-4-5-7-12(11)16(20)22/h4,6,8,13-14,21-22H,5,7,9H2,1-3H3/t13?,14-/m0/s1
• InChIKey: QKJIHSYRJPHLID-KZUDCZAMSA-N
• XLogP: 3.50
• TPSA: 71.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.38
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The IUPAC name of (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 90955466) is (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

What is the SMILES notation for (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The canonical SMILES for (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CC(F)=CC1[C@@H](C(=O)OCn2c(O)c3c(c2O)CCC=C3)C1(C)C.

What is the InChIKey of (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

The InChIKey is QKJIHSYRJPHLID-KZUDCZAMSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-10(19)8-13-14(18(13,2)3)17(23)24-9-20-15(21)11-6-4-5-7-12(11)16(20)22/h4,6,8,13-14,21-22H,5,7,9H2,1-3H3/t13?,14-/m0/s1.

What are the key properties of (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?

(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 335.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 90955466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90955466 — identifiers, structure, computed properties (public domain)

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