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

C18H22FNO4 — CID 90955466

IUPAC(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(F)=CC1[C@@H](C(=O)OCn2c(O)c3c(c2O)CCC=C3)C1(C)C
InChIInChI=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
InChIKeyQKJIHSYRJPHLID-KZUDCZAMSA-N
MW335.38 g/mol
LogP3.50
Rot. Bonds4

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 CID90955466
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)methyl (1R)-3-(2-fluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC(F)=CC1[C@@H](C(=O)OCn2c(O)c3c(c2O)CCC=C3)C1(C)C
InChIInChI=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
InChIKeyQKJIHSYRJPHLID-KZUDCZAMSA-N
XLogP3.50
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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).