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

C19H18ClFN2O5 — CID 8955501

IUPAC[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESC[C@H](OC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C19H18ClFN2O5/c1-11(18(25)22-16-5-4-13(20)8-15(16)21)28-19(26)12-7-17(24)23(9-12)10-14-3-2-6-27-14/h2-6,8,11-12H,7,9-10H2,1H3,(H,22,25)/t11-,12-/m0/s1
InChIKeyJAMNCSUVPFQYLY-RYUDHWBXSA-N
MW408.81 g/mol
LogP2.99
Rot. Bonds6

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

[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8955501) has the molecular formula C19H18ClFN2O5 and a molecular weight of 408.81 g/mol. Its IUPAC name is [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8955501
Molecular FormulaC19H18ClFN2O5
Molecular Weight408.81 g/mol
Exact Mass408.09
IUPAC Name[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
SMILESC[C@H](OC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1ccc(Cl)cc1F
InChIInChI=1S/C19H18ClFN2O5/c1-11(18(25)22-16-5-4-13(20)8-15(16)21)28-19(26)12-7-17(24)23(9-12)10-14-3-2-6-27-14/h2-6,8,11-12H,7,9-10H2,1H3,(H,22,25)/t11-,12-/m0/s1
InChIKeyJAMNCSUVPFQYLY-RYUDHWBXSA-N
XLogP2.99
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7576643
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7576946
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7553248
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7553180
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7576788
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7577145
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 8955915
[(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-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 8954559
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 40814931
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 7578239
methyl (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 42579834

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (CID 8955501) is [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is C[C@H](OC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1ccc(Cl)cc1F.
What is the InChIKey of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JAMNCSUVPFQYLY-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H18ClFN2O5/c1-11(18(25)22-16-5-4-13(20)8-15(16)21)28-19(26)12-7-17(24)23(9-12)10-14-3-2-6-27-14/h2-6,8,11-12H,7,9-10H2,1H3,(H,22,25)/t11-,12-/m0/s1.
What are the key properties of [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 408.81 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8955501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).