methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate

C17H17F2N3O3 — CID 143937836

IUPACmethyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ccc(=O)n(C)n2)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C17H17F2N3O3/c1-21-16(23)6-5-15(20-21)22-8-12(13(9-22)17(24)25-2)11-4-3-10(18)7-14(11)19/h3-7,12-13H,8-9H2,1-2H3/t12-,13?/m0/s1
InChIKeyIPTPJNWRGQNHNA-UEWDXFNNSA-N
MW349.34 g/mol
LogP1.45
Rot. Bonds3

About methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate

methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate (PubChem CID 143937836) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate
PubChem CID143937836
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Namemethyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ccc(=O)n(C)n2)C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C17H17F2N3O3/c1-21-16(23)6-5-15(20-21)22-8-12(13(9-22)17(24)25-2)11-4-3-10(18)7-14(11)19/h3-7,12-13H,8-9H2,1-2H3/t12-,13?/m0/s1
InChIKeyIPTPJNWRGQNHNA-UEWDXFNNSA-N
XLogP1.45
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate (CID 143937836) is methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate is COC(=O)C1CN(c2ccc(=O)n(C)n2)C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate?
The InChIKey is IPTPJNWRGQNHNA-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c1-21-16(23)6-5-15(20-21)22-8-12(13(9-22)17(24)25-2)11-4-3-10(18)7-14(11)19/h3-7,12-13H,8-9H2,1-2H3/t12-,13?/m0/s1.
What are the key properties of methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate?
methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 143937836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).