ethyl (2S,3S)-1-[(4-fluorobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate

C20H19FN2O4 — CID 46174205

IUPACethyl (2S,3S)-1-[(4-fluorobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)CC(=O)N1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O4/c1-2-27-20(26)18-16(13-6-4-3-5-7-13)12-17(24)23(18)22-19(25)14-8-10-15(21)11-9-14/h3-11,16,18H,2,12H2,1H3,(H,22,25)/t16-,18-/m0/s1
InChIKeyGTLNJGIGTOMGOC-WMZOPIPTSA-N
MW370.38 g/mol
LogP2.42
Rot. Bonds5

About ethyl (2S,3S)-1-[(4-fluorobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate

ethyl (2S,3S)-1-[(4-fluorobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate (PubChem CID 46174205) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is ethyl (2S,3S)-1-[(4-fluorobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-1-[(4-fluorobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate
PubChem CID46174205
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Nameethyl (2S,3S)-1-[(4-fluorobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](c2ccccc2)CC(=O)N1NC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H19FN2O4/c1-2-27-20(26)18-16(13-6-4-3-5-7-13)12-17(24)23(18)22-19(25)14-8-10-15(21)11-9-14/h3-11,16,18H,2,12H2,1H3,(H,22,25)/t16-,18-/m0/s1
InChIKeyGTLNJGIGTOMGOC-WMZOPIPTSA-N
XLogP2.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R,3aR)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate
CID 3247230
methyl (3R,3aS,4S)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 3247158
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
CID 16289462
Ethyl (2R,3S)-1-(4-fluorobenzamido)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581357
Ethyl (2R,3S)-1-benzamido-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 71581365
Ethyl (2R,3S)-1-(1-naphthamido)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581352
Ethyl (2R,3S)-1-(3-bromobenzamido)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581353
Ethyl (2R,3S)-1-benzamido-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581356
Ethyl (2R,3S)-1-benzamido-3-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylate
CID 71581360
Ethyl (2R,3S)-1-(4-bromobenzamido)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581373
Ethyl (2R,3S)-1-benzamido-5-oxo-3-(p-tolyl)pyrrolidine-2-carboxylate
CID 71581382
Ethyl (2R,3S)-1-(4-chlorobenzamido)-5-oxo-3-phenylpyrrolidine-2-carboxylate
CID 71581384

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-1-[(4-fluorobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-1-[(4-fluorobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate (CID 46174205) is ethyl (2S,3S)-1-[(4-fluorobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-1-[(4-fluorobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-1-[(4-fluorobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1[C@H](c2ccccc2)CC(=O)N1NC(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl (2S,3S)-1-[(4-fluorobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate?
The InChIKey is GTLNJGIGTOMGOC-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-2-27-20(26)18-16(13-6-4-3-5-7-13)12-17(24)23(18)22-19(25)14-8-10-15(21)11-9-14/h3-11,16,18H,2,12H2,1H3,(H,22,25)/t16-,18-/m0/s1.
What are the key properties of ethyl (2S,3S)-1-[(4-fluorobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate?
ethyl (2S,3S)-1-[(4-fluorobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate has a molecular weight of 370.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-1-[(4-fluorobenzoyl)amino]-5-oxo-3-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 46174205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).