[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H23FN2O5 — CID 8588887

IUPAC[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C)cc1N1C[C@@H](C(=O)OCC(=O)NCc2ccccc2F)CC1=O
InChIInChI=1S/C22H23FN2O5/c1-14-7-8-19(29-2)18(9-14)25-12-16(10-21(25)27)22(28)30-13-20(26)24-11-15-5-3-4-6-17(15)23/h3-9,16H,10-13H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyBOYCPDFFLGDDMG-INIZCTEOSA-N
MW414.43 g/mol
LogP2.36
Rot. Bonds7

About [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8588887) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8588887
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Name[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C)cc1N1C[C@@H](C(=O)OCC(=O)NCc2ccccc2F)CC1=O
InChIInChI=1S/C22H23FN2O5/c1-14-7-8-19(29-2)18(9-14)25-12-16(10-21(25)27)22(28)30-13-20(26)24-11-15-5-3-4-6-17(15)23/h3-9,16H,10-13H2,1-2H3,(H,24,26)/t16-/m0/s1
InChIKeyBOYCPDFFLGDDMG-INIZCTEOSA-N
XLogP2.36
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3R)-1-[2-[(2R)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 8881538
[2-(4-fluoroanilino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634551
[2-(4-fluoroanilino)-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634552
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830319
[2-oxo-2-(pentan-3-ylamino)ethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634433
2-methylprop-2-enyl 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 78831303
(3-fluoro-4-methoxyphenyl)methyl (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634459
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7837559
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8588917
[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7545133
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634453
(2-cyanophenyl)methyl (3R)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8588799

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8588887) is [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(C)cc1N1C[C@@H](C(=O)OCC(=O)NCc2ccccc2F)CC1=O.
What is the InChIKey of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BOYCPDFFLGDDMG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23FN2O5/c1-14-7-8-19(29-2)18(9-14)25-12-16(10-21(25)27)22(28)30-13-20(26)24-11-15-5-3-4-6-17(15)23/h3-9,16H,10-13H2,1-2H3,(H,24,26)/t16-/m0/s1.
What are the key properties of [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 414.43 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8588887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).