ethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate

C28H31FN2O5 — CID 138716103

IUPACethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)[C@@H](CC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H31FN2O5/c1-5-21(31-24(32)19-12-7-8-13-20(19)25(31)33)26(34)30-22(17-10-9-11-18(29)16-17)14-15-23(30)28(3,4)27(35)36-6-2/h7-13,16,21-23H,5-6,14-15H2,1-4H3/t21-,22+,23-/m1/s1
InChIKeyDJXCJYSHFNUKBN-XPWALMASSA-N
MW494.56 g/mol
LogP4.52
Rot. Bonds7

About ethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate

ethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate (PubChem CID 138716103) has the molecular formula C28H31FN2O5 and a molecular weight of 494.56 g/mol. Its IUPAC name is ethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate
PubChem CID138716103
Molecular FormulaC28H31FN2O5
Molecular Weight494.56 g/mol
Exact Mass494.22
IUPAC Nameethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)[C@@H](CC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H31FN2O5/c1-5-21(31-24(32)19-12-7-8-13-20(19)25(31)33)26(34)30-22(17-10-9-11-18(29)16-17)14-15-23(30)28(3,4)27(35)36-6-2/h7-13,16,21-23H,5-6,14-15H2,1-4H3/t21-,22+,23-/m1/s1
InChIKeyDJXCJYSHFNUKBN-XPWALMASSA-N
XLogP4.52
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate
CID 138716095
ethyl 2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]butanoyl]pyrrolidin-2-yl]-2-methylpropanoate
CID 138715909
(2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid
CID 138487868
2-[1-[(2S,5R)-2-(3,5-difluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 138487502
2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate
CID 138716681
2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 138487799
2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid
CID 138715874
2-[(2S,5S)-5-(3-chlorophenyl)-1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidin-2-yl]-2-methylpropanenitrile
CID 138487630
(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid
CID 138487546
ethyl 2-(1,3-dioxoisoindol-2-yl)-3-naphthalen-2-ylpropanoate
CID 101149454
2-(1,3-dioxoisoindol-2-yl)-3-(3-fluorophenyl)propanoic acid
CID 175668475
2-(1,3-dioxoisoindol-2-yl)-4,4-dimethylpentanoic acid
CID 130960815

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate (CID 138716103) is ethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)[C@@H](CC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate?
The InChIKey is DJXCJYSHFNUKBN-XPWALMASSA-N. The full InChI is InChI=1S/C28H31FN2O5/c1-5-21(31-24(32)19-12-7-8-13-20(19)25(31)33)26(34)30-22(17-10-9-11-18(29)16-17)14-15-23(30)28(3,4)27(35)36-6-2/h7-13,16,21-23H,5-6,14-15H2,1-4H3/t21-,22+,23-/m1/s1.
What are the key properties of ethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate?
ethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate has a molecular weight of 494.56 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate is sourced from PubChem (CID 138716103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).