(3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

C17H14FNO3 — CID 40562900

IUPAC(3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)C[C@@H](c1cccc(F)c1)N1Cc2ccccc2C1=O
InChIInChI=1S/C17H14FNO3/c18-13-6-3-5-11(8-13)15(9-16(20)21)19-10-12-4-1-2-7-14(12)17(19)22/h1-8,15H,9-10H2,(H,20,21)/t15-/m0/s1
InChIKeyUYKHBEQSZJBUBT-HNNXBMFYSA-N
MW299.30 g/mol
LogP3.00
Rot. Bonds4

About (3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

(3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 40562900) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is (3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
PubChem CID40562900
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name(3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)C[C@@H](c1cccc(F)c1)N1Cc2ccccc2C1=O
InChIInChI=1S/C17H14FNO3/c18-13-6-3-5-11(8-13)15(9-16(20)21)19-10-12-4-1-2-7-14(12)17(19)22/h1-8,15H,9-10H2,(H,20,21)/t15-/m0/s1
InChIKeyUYKHBEQSZJBUBT-HNNXBMFYSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
CID 1485225
3-(2-chlorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
CID 3849150
(3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 92661058
(3S)-N,N-diethyl-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92706318
3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278196
(3S)-3-(4-ethoxy-3-methoxyphenyl)-N-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92723063
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46277980
2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10254262
2-[(1S)-2-oxo-1-phenylpropyl]-3H-isoindol-1-one
CID 118594278
(3S)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92722909
(3R)-3-(4-fluorophenyl)-N-(3-methylbutyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92722908
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide;ethane
CID 144962077

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The IUPAC name of (3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (CID 40562900) is (3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.
What is the SMILES notation for (3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The canonical SMILES for (3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is O=C(O)C[C@@H](c1cccc(F)c1)N1Cc2ccccc2C1=O.
What is the InChIKey of (3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The InChIKey is UYKHBEQSZJBUBT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14FNO3/c18-13-6-3-5-11(8-13)15(9-16(20)21)19-10-12-4-1-2-7-14(12)17(19)22/h1-8,15H,9-10H2,(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
(3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 299.30 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 40562900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).