[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

C23H25FN2O4 — CID 7898458

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)NCCc1ccc(F)cc1
InChIInChI=1S/C23H25FN2O4/c24-20-8-6-18(7-9-20)10-12-25-21(27)16-30-23(29)19-14-22(28)26(15-19)13-11-17-4-2-1-3-5-17/h1-9,19H,10-16H2,(H,25,27)/t19-/m0/s1
InChIKeyLRMWVANDAIWDPY-IBGZPJMESA-N
MW412.46 g/mol
LogP2.12
Rot. Bonds9

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 7898458) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID7898458
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)NCCc1ccc(F)cc1
InChIInChI=1S/C23H25FN2O4/c24-20-8-6-18(7-9-20)10-12-25-21(27)16-30-23(29)19-14-22(28)26(15-19)13-11-17-4-2-1-3-5-17/h1-9,19H,10-16H2,(H,25,27)/t19-/m0/s1
InChIKeyLRMWVANDAIWDPY-IBGZPJMESA-N
XLogP2.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(benzylcarbamoylamino)-2-oxoethyl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898505
(2-amino-2-oxoethyl) (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898644
[2-(tert-butylamino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898524
[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898522
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898498
[2-oxo-2-(2-phenylethylamino)ethyl] (3R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 7798704
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7798733
phenacyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 47004107
[2-(4-acetylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898719
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898662
[2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898741
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7873866

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (CID 7898458) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is O=C(COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is LRMWVANDAIWDPY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25FN2O4/c24-20-8-6-18(7-9-20)10-12-25-21(27)16-30-23(29)19-14-22(28)26(15-19)13-11-17-4-2-1-3-5-17/h1-9,19H,10-16H2,(H,25,27)/t19-/m0/s1.
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 412.46 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 7898458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).