(3S,4S)-1-(3-methoxycarbonyl-5-methyl-4-nitrophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H15F3N2O6 — CID 122064036

IUPAC(3S,4S)-1-(3-methoxycarbonyl-5-methyl-4-nitrophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H15F3N2O6/c1-7-3-8(4-9(14(23)26-2)12(7)20(24)25)19-5-10(13(21)22)11(6-19)15(16,17)18/h3-4,10-11H,5-6H2,1-2H3,(H,21,22)/t10-,11-/m1/s1
InChIKeyNPHYOEPFJXRARC-GHMZBOCLSA-N
MW376.29 g/mol
LogP2.39
Rot. Bonds4

About (3S,4S)-1-(3-methoxycarbonyl-5-methyl-4-nitrophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(3-methoxycarbonyl-5-methyl-4-nitrophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122064036) has the molecular formula C15H15F3N2O6 and a molecular weight of 376.29 g/mol. Its IUPAC name is (3S,4S)-1-(3-methoxycarbonyl-5-methyl-4-nitrophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(3-methoxycarbonyl-5-methyl-4-nitrophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122064036
Molecular FormulaC15H15F3N2O6
Molecular Weight376.29 g/mol
Exact Mass376.09
IUPAC Name(3S,4S)-1-(3-methoxycarbonyl-5-methyl-4-nitrophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H15F3N2O6/c1-7-3-8(4-9(14(23)26-2)12(7)20(24)25)19-5-10(13(21)22)11(6-19)15(16,17)18/h3-4,10-11H,5-6H2,1-2H3,(H,21,22)/t10-,11-/m1/s1
InChIKeyNPHYOEPFJXRARC-GHMZBOCLSA-N
XLogP2.39
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3S,4S)-1-(3-methoxycarbonyl-5-methyl-4-nitrophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(3-methoxycarbonyl-5-methyl-4-nitrophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122064036) is (3S,4S)-1-(3-methoxycarbonyl-5-methyl-4-nitrophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(3-methoxycarbonyl-5-methyl-4-nitrophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(3-methoxycarbonyl-5-methyl-4-nitrophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is COC(=O)c1cc(N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc(C)c1[N+](=O)[O-].
What is the InChIKey of (3S,4S)-1-(3-methoxycarbonyl-5-methyl-4-nitrophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is NPHYOEPFJXRARC-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H15F3N2O6/c1-7-3-8(4-9(14(23)26-2)12(7)20(24)25)19-5-10(13(21)22)11(6-19)15(16,17)18/h3-4,10-11H,5-6H2,1-2H3,(H,21,22)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(3-methoxycarbonyl-5-methyl-4-nitrophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(3-methoxycarbonyl-5-methyl-4-nitrophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 376.29 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(3-methoxycarbonyl-5-methyl-4-nitrophenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122064036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).