methyl (2S)-2-[[5-(4-amino-2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate

C20H21FN2O3 — CID 140599746

IUPACmethyl (2S)-2-[[5-(4-amino-2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate
SMILESCC[C@@H](CN1Cc2ccc(-c3ccc(N)cc3F)cc2C1=O)C(=O)OC
InChIInChI=1S/C20H21FN2O3/c1-3-12(20(25)26-2)10-23-11-14-5-4-13(8-17(14)19(23)24)16-7-6-15(22)9-18(16)21/h4-9,12H,3,10-11,22H2,1-2H3/t12-/m0/s1
InChIKeyRSEVPUFMLZPFED-LBPRGKRZSA-N
MW356.40 g/mol
LogP3.23
Rot. Bonds5

About methyl (2S)-2-[[5-(4-amino-2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate

methyl (2S)-2-[[5-(4-amino-2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate (PubChem CID 140599746) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl (2S)-2-[[5-(4-amino-2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-(4-amino-2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate
PubChem CID140599746
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Namemethyl (2S)-2-[[5-(4-amino-2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate
SMILESCC[C@@H](CN1Cc2ccc(-c3ccc(N)cc3F)cc2C1=O)C(=O)OC
InChIInChI=1S/C20H21FN2O3/c1-3-12(20(25)26-2)10-23-11-14-5-4-13(8-17(14)19(23)24)16-7-6-15(22)9-18(16)21/h4-9,12H,3,10-11,22H2,1-2H3/t12-/m0/s1
InChIKeyRSEVPUFMLZPFED-LBPRGKRZSA-N
XLogP3.23
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-(4-amino-2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate?
The IUPAC name of methyl (2S)-2-[[5-(4-amino-2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate (CID 140599746) is methyl (2S)-2-[[5-(4-amino-2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate.
What is the SMILES notation for methyl (2S)-2-[[5-(4-amino-2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate?
The canonical SMILES for methyl (2S)-2-[[5-(4-amino-2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate is CC[C@@H](CN1Cc2ccc(-c3ccc(N)cc3F)cc2C1=O)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[5-(4-amino-2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate?
The InChIKey is RSEVPUFMLZPFED-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-3-12(20(25)26-2)10-23-11-14-5-4-13(8-17(14)19(23)24)16-7-6-15(22)9-18(16)21/h4-9,12H,3,10-11,22H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-(4-amino-2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate?
methyl (2S)-2-[[5-(4-amino-2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate has a molecular weight of 356.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-(4-amino-2-fluorophenyl)-3-oxo-1H-isoindol-2-yl]methyl]butanoate is sourced from PubChem (CID 140599746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).