[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

C21H22N2O6 — CID 7553248

IUPAC[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1
InChIInChI=1S/C21H22N2O6/c1-13(24)15-5-7-17(8-6-15)22-20(26)14(2)29-21(27)16-10-19(25)23(11-16)12-18-4-3-9-28-18/h3-9,14,16H,10-12H2,1-2H3,(H,22,26)/t14-,16+/m1/s1
InChIKeyWWLMTHGGRCTJMY-ZBFHGGJFSA-N
MW398.42 g/mol
LogP2.40
Rot. Bonds7

About [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7553248) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID7553248
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1
InChIInChI=1S/C21H22N2O6/c1-13(24)15-5-7-17(8-6-15)22-20(26)14(2)29-21(27)16-10-19(25)23(11-16)12-18-4-3-9-28-18/h3-9,14,16H,10-12H2,1-2H3,(H,22,26)/t14-,16+/m1/s1
InChIKeyWWLMTHGGRCTJMY-ZBFHGGJFSA-N
XLogP2.40
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7553180
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7577145
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7576946
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 8955716
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7576788
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 8954559
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 8955915
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 8955501
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7576643
1-(furan-2-ylmethyl)-5-oxo-N-[4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55887280
methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 42579834
[(2S)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 124743588

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (CID 7553248) is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)[C@H]2CC(=O)N(Cc3ccco3)C2)cc1.
What is the InChIKey of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WWLMTHGGRCTJMY-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-13(24)15-5-7-17(8-6-15)22-20(26)14(2)29-21(27)16-10-19(25)23(11-16)12-18-4-3-9-28-18/h3-9,14,16H,10-12H2,1-2H3,(H,22,26)/t14-,16+/m1/s1.
What are the key properties of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7553248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).