[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C21H19FN2O5 — CID 7281777

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)cc1
InChIInChI=1S/C21H19FN2O5/c1-13-2-4-15(5-3-13)20(27)23-24-11-16(10-19(24)26)21(28)29-12-18(25)14-6-8-17(22)9-7-14/h2-9,16H,10-12H2,1H3,(H,23,27)/t16-/m1/s1
InChIKeySJFYGITYJVOTPR-MRXNPFEDSA-N
MW398.39 g/mol
LogP2.05
Rot. Bonds6

About [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 7281777) has the molecular formula C21H19FN2O5 and a molecular weight of 398.39 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
PubChem CID7281777
Molecular FormulaC21H19FN2O5
Molecular Weight398.39 g/mol
Exact Mass398.13
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)cc1
InChIInChI=1S/C21H19FN2O5/c1-13-2-4-15(5-3-13)20(27)23-24-11-16(10-19(24)26)21(28)29-12-18(25)14-6-8-17(22)9-7-14/h2-9,16H,10-12H2,1H3,(H,23,27)/t16-/m1/s1
InChIKeySJFYGITYJVOTPR-MRXNPFEDSA-N
XLogP2.05
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylphenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 7281773
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 7281656
[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 40878155
[2-(4-methylphenyl)-2-oxoethyl] (3R)-1-[(3-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 7281797
[2-(4-chlorophenyl)-2-oxoethyl] (3R)-1-[(4-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 40878074
phenacyl 1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 4272230
[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 9169022
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7302134
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] (3R)-1-[(4-nitrobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 98106970
[2-(2-ethylanilino)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 9169237
[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580504
[2-(3-methoxyphenyl)-2-oxoethyl] 1-[(3-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 3821447

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 7281777) is [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is Cc1ccc(C(=O)NN2C[C@H](C(=O)OCC(=O)c3ccc(F)cc3)CC2=O)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SJFYGITYJVOTPR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19FN2O5/c1-13-2-4-15(5-3-13)20(27)23-24-11-16(10-19(24)26)21(28)29-12-18(25)14-6-8-17(22)9-7-14/h2-9,16H,10-12H2,1H3,(H,23,27)/t16-/m1/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 398.39 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7281777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).