dimethyl 2-[(1S)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]propanedioate;methyl (3S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

C27H26F6N2O9 — CID 159559888

IUPACdimethyl 2-[(1S)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]propanedioate;methyl (3S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C(C(=O)OC)[C@H](C[N+](=O)[O-])c1ccccc1C(F)(F)F.COC(=O)[C@@H]1C(=O)NCC1c1ccccc1C(F)(F)F
InChIInChI=1S/C14H14F3NO6.C13H12F3NO3/c1-23-12(19)11(13(20)24-2)9(7-18(21)22)8-5-3-4-6-10(8)14(15,16)17;1-20-12(19)10-8(6-17-11(10)18)7-4-2-3-5-9(7)13(14,15)16/h3-6,9,11H,7H2,1-2H3;2-5,8,10H,6H2,1H3,(H,17,18)/t9-;8?,10-/m10/s1
InChIKeyMGLVJQFQRPPMRN-JQTFOCRMSA-N
MW636.50 g/mol
LogP3.74
Rot. Bonds8

About dimethyl 2-[(1S)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]propanedioate;methyl (3S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate

dimethyl 2-[(1S)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]propanedioate;methyl (3S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (PubChem CID 159559888) has the molecular formula C27H26F6N2O9 and a molecular weight of 636.50 g/mol. Its IUPAC name is dimethyl 2-[(1S)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]propanedioate;methyl (3S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namedimethyl 2-[(1S)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]propanedioate;methyl (3S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
PubChem CID159559888
Molecular FormulaC27H26F6N2O9
Molecular Weight636.50 g/mol
Exact Mass636.15
IUPAC Namedimethyl 2-[(1S)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]propanedioate;methyl (3S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C(C(=O)OC)[C@H](C[N+](=O)[O-])c1ccccc1C(F)(F)F.COC(=O)[C@@H]1C(=O)NCC1c1ccccc1C(F)(F)F
InChIInChI=1S/C14H14F3NO6.C13H12F3NO3/c1-23-12(19)11(13(20)24-2)9(7-18(21)22)8-5-3-4-6-10(8)14(15,16)17;1-20-12(19)10-8(6-17-11(10)18)7-4-2-3-5-9(7)13(14,15)16/h3-6,9,11H,7H2,1-2H3;2-5,8,10H,6H2,1H3,(H,17,18)/t9-;8?,10-/m10/s1
InChIKeyMGLVJQFQRPPMRN-JQTFOCRMSA-N
XLogP3.74
TPSA151.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.50
LogP ≤ 53.74
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]propanedioate;methyl (3S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The IUPAC name of dimethyl 2-[(1S)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]propanedioate;methyl (3S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate (CID 159559888) is dimethyl 2-[(1S)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]propanedioate;methyl (3S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for dimethyl 2-[(1S)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]propanedioate;methyl (3S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The canonical SMILES for dimethyl 2-[(1S)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]propanedioate;methyl (3S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is COC(=O)C(C(=O)OC)[C@H](C[N+](=O)[O-])c1ccccc1C(F)(F)F.COC(=O)[C@@H]1C(=O)NCC1c1ccccc1C(F)(F)F.
What is the InChIKey of dimethyl 2-[(1S)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]propanedioate;methyl (3S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
The InChIKey is MGLVJQFQRPPMRN-JQTFOCRMSA-N. The full InChI is InChI=1S/C14H14F3NO6.C13H12F3NO3/c1-23-12(19)11(13(20)24-2)9(7-18(21)22)8-5-3-4-6-10(8)14(15,16)17;1-20-12(19)10-8(6-17-11(10)18)7-4-2-3-5-9(7)13(14,15)16/h3-6,9,11H,7H2,1-2H3;2-5,8,10H,6H2,1H3,(H,17,18)/t9-;8?,10-/m10/s1.
What are the key properties of dimethyl 2-[(1S)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]propanedioate;methyl (3S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate?
dimethyl 2-[(1S)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]propanedioate;methyl (3S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate has a molecular weight of 636.50 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S)-2-nitro-1-[2-(trifluoromethyl)phenyl]ethyl]propanedioate;methyl (3S)-2-oxo-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 159559888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).