methyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate

C20H26FNO5 — CID 158127352

IUPACmethyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate
SMILESCOC(=O)[C@@H](CC(=O)C1(Cc2ccc(F)cc2)CCCN1)[C@@H](C)OC(C)=O
InChIInChI=1S/C20H26FNO5/c1-13(27-14(2)23)17(19(25)26-3)11-18(24)20(9-4-10-22-20)12-15-5-7-16(21)8-6-15/h5-8,13,17,22H,4,9-12H2,1-3H3/t13-,17+,20?/m1/s1
InChIKeyOKFHETFHFGXIFB-HPJCHTKUSA-N
MW379.43 g/mol
LogP2.19
Rot. Bonds8

About methyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate

methyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate (PubChem CID 158127352) has the molecular formula C20H26FNO5 and a molecular weight of 379.43 g/mol. Its IUPAC name is methyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate
PubChem CID158127352
Molecular FormulaC20H26FNO5
Molecular Weight379.43 g/mol
Exact Mass379.18
IUPAC Namemethyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate
SMILESCOC(=O)[C@@H](CC(=O)C1(Cc2ccc(F)cc2)CCCN1)[C@@H](C)OC(C)=O
InChIInChI=1S/C20H26FNO5/c1-13(27-14(2)23)17(19(25)26-3)11-18(24)20(9-4-10-22-20)12-15-5-7-16(21)8-6-15/h5-8,13,17,22H,4,9-12H2,1-3H3/t13-,17+,20?/m1/s1
InChIKeyOKFHETFHFGXIFB-HPJCHTKUSA-N
XLogP2.19
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate 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

(2R,3S)-3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine-2-carbonyl]-2-hydroxy-5-methylhexanoic acid
CID 69381373
Ethyl 6-(3-fluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 69901246
diethyl 2-[2-oxo-2-[(4R)-4-(2,3,5,6-tetrafluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate
CID 138680524
diethyl 2-[2-oxo-2-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]ethyl]propanedioate
CID 155368748
diethyl 2-[2-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate
CID 155368948
Diethyl 2-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]-2-oxoethyl]propanedioate
CID 155382190
2-[(3-fluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid
CID 157411931
2-[(2-fluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid
CID 157598046
2-[(4-fluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid
CID 158322156
methyl (2R,5R)-2-benzyl-6,6,6-trifluoro-5-[(R)-methoxy-[(2S)-pyrrolidin-2-yl]methyl]-4-oxohexanoate
CID 158806066
2-[(3,4-difluorophenyl)methyl]-4-oxo-4-[(2S)-pyrrolidin-2-yl]butanoic acid
CID 159379761
ethyl 2-ethyl-4-oxo-4-[(4R)-4-(2,3,6-trifluorophenyl)pyrrolidin-2-yl]butanoate
CID 164929613

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate?
The IUPAC name of methyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate (CID 158127352) is methyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate.
What is the SMILES notation for methyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate?
The canonical SMILES for methyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate is COC(=O)[C@@H](CC(=O)C1(Cc2ccc(F)cc2)CCCN1)[C@@H](C)OC(C)=O.
What is the InChIKey of methyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate?
The InChIKey is OKFHETFHFGXIFB-HPJCHTKUSA-N. The full InChI is InChI=1S/C20H26FNO5/c1-13(27-14(2)23)17(19(25)26-3)11-18(24)20(9-4-10-22-20)12-15-5-7-16(21)8-6-15/h5-8,13,17,22H,4,9-12H2,1-3H3/t13-,17+,20?/m1/s1.
What are the key properties of methyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate?
methyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate has a molecular weight of 379.43 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1R)-1-acetyloxyethyl]-4-[2-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-oxobutanoate is sourced from PubChem (CID 158127352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).