methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-2-carboxylate

C18H18FN3O5 — CID 99875073

IUPACmethyl (2S,4R)-4-(2-fluorophenoxy)-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)c1ccc(=O)n(C)n1
InChIInChI=1S/C18H18FN3O5/c1-21-16(23)8-7-13(20-21)17(24)22-10-11(9-14(22)18(25)26-2)27-15-6-4-3-5-12(15)19/h3-8,11,14H,9-10H2,1-2H3/t11-,14+/m1/s1
InChIKeyRFGFQLUUJNAYNN-RISCZKNCSA-N
MW375.36 g/mol
LogP0.75
Rot. Bonds4

About methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-2-carboxylate

methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 99875073) has the molecular formula C18H18FN3O5 and a molecular weight of 375.36 g/mol. Its IUPAC name is methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(2-fluorophenoxy)-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-2-carboxylate
PubChem CID99875073
Molecular FormulaC18H18FN3O5
Molecular Weight375.36 g/mol
Exact Mass375.12
IUPAC Namemethyl (2S,4R)-4-(2-fluorophenoxy)-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)c1ccc(=O)n(C)n1
InChIInChI=1S/C18H18FN3O5/c1-21-16(23)8-7-13(20-21)17(24)22-10-11(9-14(22)18(25)26-2)27-15-6-4-3-5-12(15)19/h3-8,11,14H,9-10H2,1-2H3/t11-,14+/m1/s1
InChIKeyRFGFQLUUJNAYNN-RISCZKNCSA-N
XLogP0.75
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl 4-(2-fluorophenoxy)-1-(1-methyl-3-phenylpyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 90620235
methyl 1-(2-fluorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620074
methyl 4-hydroxy-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-2-carboxylate
CID 115971005
methyl 4-(2-fluorophenoxy)-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 90620084
methyl 4-(2-fluorophenoxy)-1-(1-methyl-2-oxopyridine-3-carbonyl)pyrrolidine-2-carboxylate
CID 90620088
methyl 1-(4-bromobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620295
methyl 4-(2-fluorophenoxy)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylate
CID 90620312
methyl 1-(3-chlorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620290
methyl 4-(2-fluorophenoxy)-1-(quinoxaline-6-carbonyl)pyrrolidine-2-carboxylate
CID 90620301
methyl (2S,4S)-4-(2-fluorophenoxy)-1-(4-oxo-4-phenylbutanoyl)pyrrolidine-2-carboxylate
CID 99875089
methyl 4-(2-fluorophenoxy)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carboxylate
CID 90620343
1-O-tert-butyl 2-O-methyl (2S)-4-(2-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 163557195

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-2-carboxylate (CID 99875073) is methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1C(=O)c1ccc(=O)n(C)n1.
What is the InChIKey of methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is RFGFQLUUJNAYNN-RISCZKNCSA-N. The full InChI is InChI=1S/C18H18FN3O5/c1-21-16(23)8-7-13(20-21)17(24)22-10-11(9-14(22)18(25)26-2)27-15-6-4-3-5-12(15)19/h3-8,11,14H,9-10H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 375.36 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(2-fluorophenoxy)-1-(1-methyl-6-oxopyridazine-3-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 99875073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).