(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C18H22FNO4 — CID 59035211

IUPAC(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC/C(F)=C/C1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)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/h8,13-14H,4-7,9H2,1-3H3/b10-8-/t13?,14-/m0/s1
InChIKeyYLQIVKDKYOGFNI-XLTDGXPASA-N
MW335.38 g/mol
LogP2.87
Rot. Bonds4

About (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 59035211) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID59035211
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Name(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESC/C(F)=C/C1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)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/h8,13-14H,4-7,9H2,1-3H3/b10-8-/t13?,14-/m0/s1
InChIKeyYLQIVKDKYOGFNI-XLTDGXPASA-N
XLogP2.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 59035211) is (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is C/C(F)=C/C1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C.
What is the InChIKey of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is YLQIVKDKYOGFNI-XLTDGXPASA-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/h8,13-14H,4-7,9H2,1-3H3/b10-8-/t13?,14-/m0/s1.
What are the key properties of (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 335.38 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)methyl (1R)-3-[(Z)-2-fluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 59035211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).