[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate

C21H20ClFN2O4 — CID 40814931

IUPAC[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H20ClFN2O4/c1-13(20(27)24-18-8-7-16(23)10-17(18)22)29-21(28)15-9-19(26)25(12-15)11-14-5-3-2-4-6-14/h2-8,10,13,15H,9,11-12H2,1H3,(H,24,27)/t13-,15+/m1/s1
InChIKeyHCHQPDLVYBXROM-HIFRSBDPSA-N
MW418.85 g/mol
LogP3.40
Rot. Bonds6

About [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 40814931) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID40814931
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1ccc(F)cc1Cl
InChIInChI=1S/C21H20ClFN2O4/c1-13(20(27)24-18-8-7-16(23)10-17(18)22)29-21(28)15-9-19(26)25(12-15)11-14-5-3-2-4-6-14/h2-8,10,13,15H,9,11-12H2,1H3,(H,24,27)/t13-,15+/m1/s1
InChIKeyHCHQPDLVYBXROM-HIFRSBDPSA-N
XLogP3.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 8955501
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8577556
(3S)-1-benzyl-N-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2372506
methyl 1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 42881896
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3S)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 8578635
[(2S)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-1-oxopropan-2-yl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 98701392
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5191970
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2417737
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2417736
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578591
(3R)-1-[(2-chlorophenyl)methyl]-N-(4-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8865073
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 40814931) is [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate is C[C@@H](OC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is HCHQPDLVYBXROM-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c1-13(20(27)24-18-8-7-16(23)10-17(18)22)29-21(28)15-9-19(26)25(12-15)11-14-5-3-2-4-6-14/h2-8,10,13,15H,9,11-12H2,1H3,(H,24,27)/t13-,15+/m1/s1.
What are the key properties of [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 418.85 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 40814931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).