ethyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;1-O-ethyl 3-O-methyl 2-[(1R)-1-(3,5-difluorophenyl)-2-nitroethyl]propanedioate;methane

C28H32F4N2O9 — CID 161137529

IUPACethyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;1-O-ethyl 3-O-methyl 2-[(1R)-1-(3,5-difluorophenyl)-2-nitroethyl]propanedioate;methane
SMILESC.CCOC(=O)C(C(=O)OC)[C@@H](C[N+](=O)[O-])c1cc(F)cc(F)c1.CCOC(=O)C1C(=O)NC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C14H15F2NO6.C13H13F2NO3.CH4/c1-3-23-14(19)12(13(18)22-2)11(7-17(20)21)8-4-9(15)6-10(16)5-8;1-2-19-13(18)11-10(6-16-12(11)17)7-3-8(14)5-9(15)4-7;/h4-6,11-12H,3,7H2,1-2H3;3-5,10-11H,2,6H2,1H3,(H,16,17);1H4/t11-,12?;10-,11?;/m00./s1
InChIKeyUMZKYRFFWALIJJ-NYQQIGLBSA-N
MW616.56 g/mol
LogP3.67
Rot. Bonds10

About ethyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;1-O-ethyl 3-O-methyl 2-[(1R)-1-(3,5-difluorophenyl)-2-nitroethyl]propanedioate;methane

ethyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;1-O-ethyl 3-O-methyl 2-[(1R)-1-(3,5-difluorophenyl)-2-nitroethyl]propanedioate;methane (PubChem CID 161137529) has the molecular formula C28H32F4N2O9 and a molecular weight of 616.56 g/mol. Its IUPAC name is ethyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;1-O-ethyl 3-O-methyl 2-[(1R)-1-(3,5-difluorophenyl)-2-nitroethyl]propanedioate;methane.

Molecular Properties

Compound Nameethyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;1-O-ethyl 3-O-methyl 2-[(1R)-1-(3,5-difluorophenyl)-2-nitroethyl]propanedioate;methane
PubChem CID161137529
Molecular FormulaC28H32F4N2O9
Molecular Weight616.56 g/mol
Exact Mass616.20
IUPAC Nameethyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;1-O-ethyl 3-O-methyl 2-[(1R)-1-(3,5-difluorophenyl)-2-nitroethyl]propanedioate;methane
SMILESC.CCOC(=O)C(C(=O)OC)[C@@H](C[N+](=O)[O-])c1cc(F)cc(F)c1.CCOC(=O)C1C(=O)NC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C14H15F2NO6.C13H13F2NO3.CH4/c1-3-23-14(19)12(13(18)22-2)11(7-17(20)21)8-4-9(15)6-10(16)5-8;1-2-19-13(18)11-10(6-16-12(11)17)7-3-8(14)5-9(15)4-7;/h4-6,11-12H,3,7H2,1-2H3;3-5,10-11H,2,6H2,1H3,(H,16,17);1H4/t11-,12?;10-,11?;/m00./s1
InChIKeyUMZKYRFFWALIJJ-NYQQIGLBSA-N
XLogP3.67
TPSA151.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.56
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;1-O-ethyl 3-O-methyl 2-[(1R)-1-(3,5-difluorophenyl)-2-nitroethyl]propanedioate;methane with MolForge

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Related Compounds

ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 139293918
sodium;(4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid;ethyl (4S)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;hydroxide
CID 157149702
dimethyl 2-[(1S)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]propanedioate;methyl (3S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 159559888
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 142493746
ethyl 4-(3-hydroxy-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 170994003
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
dimethyl 2-[1-(3,4-dimethoxyphenyl)-2-nitroethyl]propanedioate
CID 3123293
ethyl 2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
CID 122402974
dimethyl 2-[1-(4-hydroxyphenyl)-2-nitroethyl]propanedioate
CID 3988773
dimethyl 2-[(1R)-2-nitro-1-(4-octoxyphenyl)ethyl]propanedioate
CID 98067227
tert-butyl 1-[2-[(3S)-4-ethoxycarbonyl-5-oxopyrrolidin-3-yl]-5-fluorophenyl]piperidine-4-carboxylate
CID 130187304

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;1-O-ethyl 3-O-methyl 2-[(1R)-1-(3,5-difluorophenyl)-2-nitroethyl]propanedioate;methane?
The IUPAC name of ethyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;1-O-ethyl 3-O-methyl 2-[(1R)-1-(3,5-difluorophenyl)-2-nitroethyl]propanedioate;methane (CID 161137529) is ethyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;1-O-ethyl 3-O-methyl 2-[(1R)-1-(3,5-difluorophenyl)-2-nitroethyl]propanedioate;methane.
What is the SMILES notation for ethyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;1-O-ethyl 3-O-methyl 2-[(1R)-1-(3,5-difluorophenyl)-2-nitroethyl]propanedioate;methane?
The canonical SMILES for ethyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;1-O-ethyl 3-O-methyl 2-[(1R)-1-(3,5-difluorophenyl)-2-nitroethyl]propanedioate;methane is C.CCOC(=O)C(C(=O)OC)[C@@H](C[N+](=O)[O-])c1cc(F)cc(F)c1.CCOC(=O)C1C(=O)NC[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of ethyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;1-O-ethyl 3-O-methyl 2-[(1R)-1-(3,5-difluorophenyl)-2-nitroethyl]propanedioate;methane?
The InChIKey is UMZKYRFFWALIJJ-NYQQIGLBSA-N. The full InChI is InChI=1S/C14H15F2NO6.C13H13F2NO3.CH4/c1-3-23-14(19)12(13(18)22-2)11(7-17(20)21)8-4-9(15)6-10(16)5-8;1-2-19-13(18)11-10(6-16-12(11)17)7-3-8(14)5-9(15)4-7;/h4-6,11-12H,3,7H2,1-2H3;3-5,10-11H,2,6H2,1H3,(H,16,17);1H4/t11-,12?;10-,11?;/m00./s1.
What are the key properties of ethyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;1-O-ethyl 3-O-methyl 2-[(1R)-1-(3,5-difluorophenyl)-2-nitroethyl]propanedioate;methane?
ethyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;1-O-ethyl 3-O-methyl 2-[(1R)-1-(3,5-difluorophenyl)-2-nitroethyl]propanedioate;methane has a molecular weight of 616.56 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(3,5-difluorophenyl)-2-oxopyrrolidine-3-carboxylate;1-O-ethyl 3-O-methyl 2-[(1R)-1-(3,5-difluorophenyl)-2-nitroethyl]propanedioate;methane is sourced from PubChem (CID 161137529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).