methyl (2S)-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate

C19H17F3N2O4 — CID 156694628

IUPACmethyl (2S)-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17F3N2O4/c1-28-18(25)17-10-13(12-2-4-14(5-3-12)19(20,21)22)11-23(17)15-6-8-16(9-7-15)24(26)27/h2-9,13,17H,10-11H2,1H3/t13?,17-/m0/s1
InChIKeyFRVMYLOLZVURDZ-RUINGEJQSA-N
MW394.35 g/mol
LogP4.15
Rot. Bonds4

About methyl (2S)-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate

methyl (2S)-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate (PubChem CID 156694628) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is methyl (2S)-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
PubChem CID156694628
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Namemethyl (2S)-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17F3N2O4/c1-28-18(25)17-10-13(12-2-4-14(5-3-12)19(20,21)22)11-23(17)15-6-8-16(9-7-15)24(26)27/h2-9,13,17H,10-11H2,1H3/t13?,17-/m0/s1
InChIKeyFRVMYLOLZVURDZ-RUINGEJQSA-N
XLogP4.15
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 methyl (2S)-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate (CID 156694628) is methyl (2S)-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(c2ccc(C(F)(F)F)cc2)CN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2S)-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The InChIKey is FRVMYLOLZVURDZ-RUINGEJQSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c1-28-18(25)17-10-13(12-2-4-14(5-3-12)19(20,21)22)11-23(17)15-6-8-16(9-7-15)24(26)27/h2-9,13,17H,10-11H2,1H3/t13?,17-/m0/s1.
What are the key properties of methyl (2S)-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate has a molecular weight of 394.35 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(4-nitrophenyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 156694628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).