methyl (2S,4E)-1-[4-(2-fluorophenyl)benzoyl]-4-methoxyiminopyrrolidine-2-carboxylate

C20H19FN2O4 — CID 10177168

IUPACmethyl (2S,4E)-1-[4-(2-fluorophenyl)benzoyl]-4-methoxyiminopyrrolidine-2-carboxylate
SMILESCO/N=C1\C[C@@H](C(=O)OC)N(C(=O)c2ccc(-c3ccccc3F)cc2)C1
InChIInChI=1S/C20H19FN2O4/c1-26-20(25)18-11-15(22-27-2)12-23(18)19(24)14-9-7-13(8-10-14)16-5-3-4-6-17(16)21/h3-10,18H,11-12H2,1-2H3/b22-15+/t18-/m0/s1
InChIKeyGEVHZKMQTMKLAW-LUJYGJGBSA-N
MW370.38 g/mol
LogP2.88
Rot. Bonds4

About methyl (2S,4E)-1-[4-(2-fluorophenyl)benzoyl]-4-methoxyiminopyrrolidine-2-carboxylate

methyl (2S,4E)-1-[4-(2-fluorophenyl)benzoyl]-4-methoxyiminopyrrolidine-2-carboxylate (PubChem CID 10177168) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is methyl (2S,4E)-1-[4-(2-fluorophenyl)benzoyl]-4-methoxyiminopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4E)-1-[4-(2-fluorophenyl)benzoyl]-4-methoxyiminopyrrolidine-2-carboxylate
PubChem CID10177168
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Namemethyl (2S,4E)-1-[4-(2-fluorophenyl)benzoyl]-4-methoxyiminopyrrolidine-2-carboxylate
SMILESCO/N=C1\C[C@@H](C(=O)OC)N(C(=O)c2ccc(-c3ccccc3F)cc2)C1
InChIInChI=1S/C20H19FN2O4/c1-26-20(25)18-11-15(22-27-2)12-23(18)19(24)14-9-7-13(8-10-14)16-5-3-4-6-17(16)21/h3-10,18H,11-12H2,1-2H3/b22-15+/t18-/m0/s1
InChIKeyGEVHZKMQTMKLAW-LUJYGJGBSA-N
XLogP2.88
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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,4E)-1-[4-(2-fluorophenyl)benzoyl]-4-methoxyiminopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4E)-1-[4-(2-fluorophenyl)benzoyl]-4-methoxyiminopyrrolidine-2-carboxylate (CID 10177168) is methyl (2S,4E)-1-[4-(2-fluorophenyl)benzoyl]-4-methoxyiminopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4E)-1-[4-(2-fluorophenyl)benzoyl]-4-methoxyiminopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4E)-1-[4-(2-fluorophenyl)benzoyl]-4-methoxyiminopyrrolidine-2-carboxylate is CO/N=C1\C[C@@H](C(=O)OC)N(C(=O)c2ccc(-c3ccccc3F)cc2)C1.
What is the InChIKey of methyl (2S,4E)-1-[4-(2-fluorophenyl)benzoyl]-4-methoxyiminopyrrolidine-2-carboxylate?
The InChIKey is GEVHZKMQTMKLAW-LUJYGJGBSA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-26-20(25)18-11-15(22-27-2)12-23(18)19(24)14-9-7-13(8-10-14)16-5-3-4-6-17(16)21/h3-10,18H,11-12H2,1-2H3/b22-15+/t18-/m0/s1.
What are the key properties of methyl (2S,4E)-1-[4-(2-fluorophenyl)benzoyl]-4-methoxyiminopyrrolidine-2-carboxylate?
methyl (2S,4E)-1-[4-(2-fluorophenyl)benzoyl]-4-methoxyiminopyrrolidine-2-carboxylate has a molecular weight of 370.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4E)-1-[4-(2-fluorophenyl)benzoyl]-4-methoxyiminopyrrolidine-2-carboxylate is sourced from PubChem (CID 10177168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).