benzyl (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanoate

C19H18FNO4 — CID 141132098

IUPACbenzyl (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanoate
SMILESO=C(C[C@@H](CF)N1C(=O)C2=CC=CCC2C1=O)OCc1ccccc1
InChIInChI=1S/C19H18FNO4/c20-11-14(10-17(22)25-12-13-6-2-1-3-7-13)21-18(23)15-8-4-5-9-16(15)19(21)24/h1-8,14,16H,9-12H2/t14-,16?/m0/s1
InChIKeyIOVNTBPTMRYIDY-LBAUFKAWSA-N
MW343.35 g/mol
LogP2.33
Rot. Bonds6

About benzyl (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanoate

benzyl (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanoate (PubChem CID 141132098) has the molecular formula C19H18FNO4 and a molecular weight of 343.35 g/mol. Its IUPAC name is benzyl (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanoate
PubChem CID141132098
Molecular FormulaC19H18FNO4
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Namebenzyl (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanoate
SMILESO=C(C[C@@H](CF)N1C(=O)C2=CC=CCC2C1=O)OCc1ccccc1
InChIInChI=1S/C19H18FNO4/c20-11-14(10-17(22)25-12-13-6-2-1-3-7-13)21-18(23)15-8-4-5-9-16(15)19(21)24/h1-8,14,16H,9-12H2/t14-,16?/m0/s1
InChIKeyIOVNTBPTMRYIDY-LBAUFKAWSA-N
XLogP2.33
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (E)-3-(5-oxopyrrolidin-2-yl)prop-2-enoate
CID 13803382
Dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate
CID 14122096
Benzyl 2-(1-methoxy-5-oxopyrrolidin-2-yl)acetate
CID 177217744
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl 2,5-difluorobenzoate
CID 49777680
Benzyl 3-[1-(2-fluorobenzoyl)-5-oxopyrrolidin-2-yl]propanoate
CID 53673386
Benzyl 3-[1-(4-fluorobenzoyl)-5-oxopyrrolidin-2-yl]propanoate
CID 53907561
benzyl (2R,3S)-2-(2-ethoxy-2-oxoethyl)-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 54150757
(S)-benzyl 4-fluoro-3-(1,3-dioxoisoindolin-2-yl)butanoate
CID 57805725
(3S,5S)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284571
(3R,5R)-5-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284611
benzyl (1S)-4-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate
CID 58885225
benzyl (1S)-4-[[(3S)-3-methyloxan-4-yl]-(2,2,2-trifluoroacetyl)amino]-1-propan-2-ylcyclopent-2-ene-1-carboxylate
CID 58916478

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanoate?
The IUPAC name of benzyl (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanoate (CID 141132098) is benzyl (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanoate.
What is the SMILES notation for benzyl (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanoate?
The canonical SMILES for benzyl (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanoate is O=C(C[C@@H](CF)N1C(=O)C2=CC=CCC2C1=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanoate?
The InChIKey is IOVNTBPTMRYIDY-LBAUFKAWSA-N. The full InChI is InChI=1S/C19H18FNO4/c20-11-14(10-17(22)25-12-13-6-2-1-3-7-13)21-18(23)15-8-4-5-9-16(15)19(21)24/h1-8,14,16H,9-12H2/t14-,16?/m0/s1.
What are the key properties of benzyl (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanoate?
benzyl (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanoate has a molecular weight of 343.35 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(1,3-dioxo-3a,4-dihydroisoindol-2-yl)-4-fluorobutanoate is sourced from PubChem (CID 141132098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).