2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate

C22H33FN2O4 — CID 138716681

IUPAC2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate
SMILESCCC(CC)(C(=O)OCCOC)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)[C@@H](C)N
InChIInChI=1S/C22H33FN2O4/c1-5-22(6-2,21(27)29-13-12-28-4)19-11-10-18(25(19)20(26)15(3)24)16-8-7-9-17(23)14-16/h7-9,14-15,18-19H,5-6,10-13,24H2,1-4H3/t15-,18+,19-/m1/s1
InChIKeyBRINKGLDSLLFJE-AYOQOUSVSA-N
MW408.51 g/mol
LogP3.20
Rot. Bonds9

About 2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate

2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate (PubChem CID 138716681) has the molecular formula C22H33FN2O4 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate.

Molecular Properties

Compound Name2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate
PubChem CID138716681
Molecular FormulaC22H33FN2O4
Molecular Weight408.51 g/mol
Exact Mass408.24
IUPAC Name2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate
SMILESCCC(CC)(C(=O)OCCOC)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)[C@@H](C)N
InChIInChI=1S/C22H33FN2O4/c1-5-22(6-2,21(27)29-13-12-28-4)19-11-10-18(25(19)20(26)15(3)24)16-8-7-9-17(23)14-16/h7-9,14-15,18-19H,5-6,10-13,24H2,1-4H3/t15-,18+,19-/m1/s1
InChIKeyBRINKGLDSLLFJE-AYOQOUSVSA-N
XLogP3.20
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-2-yl]butanoic acid
CID 138715874
(2S,5R)-2-(3-fluorophenyl)-5-(1-methoxy-2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylic acid
CID 138487868
ethyl 2-[(2R,5S)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)butanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-methylpropanoate
CID 138716103
2-ethyl-2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2R)-2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzoyl]amino]propanoyl]pyrrolidin-2-yl]butanoic acid
CID 138716351
(2R)-2-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]propan-1-one
CID 119329386
2-[(2S,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-chlorophenyl)pyrrolidin-2-yl]-2-methylpropanenitrile
CID 134199879
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-methoxypropan-1-one
CID 136578063
(2S,5R)-2-(3-fluorophenyl)-5-(2-methylsulfanylpropan-2-yl)pyrrolidine-1-carboxylic acid
CID 138487546
2-[(2R,5S)-5-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 138487799
2-methoxyethyl (6S)-3-cyclopropyl-6-(3-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651172
2-methoxyethyl (6S)-6-(3-fluorophenyl)-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8649496

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate?
The IUPAC name of 2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate (CID 138716681) is 2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate.
What is the SMILES notation for 2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate?
The canonical SMILES for 2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate is CCC(CC)(C(=O)OCCOC)[C@H]1CC[C@@H](c2cccc(F)c2)N1C(=O)[C@@H](C)N.
What is the InChIKey of 2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate?
The InChIKey is BRINKGLDSLLFJE-AYOQOUSVSA-N. The full InChI is InChI=1S/C22H33FN2O4/c1-5-22(6-2,21(27)29-13-12-28-4)19-11-10-18(25(19)20(26)15(3)24)16-8-7-9-17(23)14-16/h7-9,14-15,18-19H,5-6,10-13,24H2,1-4H3/t15-,18+,19-/m1/s1.
What are the key properties of 2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate?
2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate has a molecular weight of 408.51 g/mol, XLogP of 3.20, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[(2R,5S)-1-[(2R)-2-aminopropanoyl]-5-(3-fluorophenyl)pyrrolidin-2-yl]-2-ethylbutanoate is sourced from PubChem (CID 138716681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).