(2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid

C19H18FNO3 — CID 22942360

IUPAC(2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid
SMILESO=C(O)[C@H](CC(=O)N1Cc2ccc(F)cc2C1)Cc1ccccc1
InChIInChI=1S/C19H18FNO3/c20-17-7-6-14-11-21(12-16(14)9-17)18(22)10-15(19(23)24)8-13-4-2-1-3-5-13/h1-7,9,15H,8,10-12H2,(H,23,24)/t15-/m0/s1
InChIKeySFVNZUCLGXAGIB-HNNXBMFYSA-N
MW327.36 g/mol
LogP3.00
Rot. Bonds5

About (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid

(2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid (PubChem CID 22942360) has the molecular formula C19H18FNO3 and a molecular weight of 327.36 g/mol. Its IUPAC name is (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid
PubChem CID22942360
Molecular FormulaC19H18FNO3
Molecular Weight327.36 g/mol
Exact Mass327.13
IUPAC Name(2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid
SMILESO=C(O)[C@H](CC(=O)N1Cc2ccc(F)cc2C1)Cc1ccccc1
InChIInChI=1S/C19H18FNO3/c20-17-7-6-14-11-21(12-16(14)9-17)18(22)10-15(19(23)24)8-13-4-2-1-3-5-13/h1-7,9,15H,8,10-12H2,(H,23,24)/t15-/m0/s1
InChIKeySFVNZUCLGXAGIB-HNNXBMFYSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid (CID 22942360) is (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid is O=C(O)[C@H](CC(=O)N1Cc2ccc(F)cc2C1)Cc1ccccc1.
What is the InChIKey of (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid?
The InChIKey is SFVNZUCLGXAGIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H18FNO3/c20-17-7-6-14-11-21(12-16(14)9-17)18(22)10-15(19(23)24)8-13-4-2-1-3-5-13/h1-7,9,15H,8,10-12H2,(H,23,24)/t15-/m0/s1.
What are the key properties of (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid?
(2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid has a molecular weight of 327.36 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-(5-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 22942360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).