methyl (3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidine-3-carboxylate

C17H18FN3O4 — CID 58295165

IUPACmethyl (3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(c2ccc(=O)[nH]n2)C[C@H]1c1ccc(OC)cc1F
InChIInChI=1S/C17H18FN3O4/c1-24-10-3-4-11(14(18)7-10)12-8-21(9-13(12)17(23)25-2)15-5-6-16(22)20-19-15/h3-7,12-13H,8-9H2,1-2H3,(H,20,22)/t12-,13+/m0/s1
InChIKeyNYZNJWYTOQQWBD-QWHCGFSZSA-N
MW347.35 g/mol
LogP1.31
Rot. Bonds4

About methyl (3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidine-3-carboxylate

methyl (3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidine-3-carboxylate (PubChem CID 58295165) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is methyl (3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidine-3-carboxylate
PubChem CID58295165
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Namemethyl (3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(c2ccc(=O)[nH]n2)C[C@H]1c1ccc(OC)cc1F
InChIInChI=1S/C17H18FN3O4/c1-24-10-3-4-11(14(18)7-10)12-8-21(9-13(12)17(23)25-2)15-5-6-16(22)20-19-15/h3-7,12-13H,8-9H2,1-2H3,(H,20,22)/t12-,13+/m0/s1
InChIKeyNYZNJWYTOQQWBD-QWHCGFSZSA-N
XLogP1.31
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (4R)-4-(2,4-difluorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carboxylate
CID 143937836
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 67289393
2-(2-fluoro-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 158316657
(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 59655941
(3S,4R)-1-tert-butyl-4-(2-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 139017374
methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 54529313
methyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 126748986
methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 59131001
6-[(3S,4R)-3-[(5S)-5-(4-chlorophenyl)-4-(3,3,3-trifluoropropanoyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 44816066
[4-(2-fluoro-4-methoxyphenyl)-6-oxopiperidin-3-yl]carbamic acid
CID 134347497
6-[3-[5-(4-chlorophenyl)-4-(cyclopropanecarbonyl)-1,4-diazocane-1-carbonyl]-4-(2-fluoro-4-methoxyphenyl)pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 76744555
methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate
CID 138628337

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidine-3-carboxylate (CID 58295165) is methyl (3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(c2ccc(=O)[nH]n2)C[C@H]1c1ccc(OC)cc1F.
What is the InChIKey of methyl (3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidine-3-carboxylate?
The InChIKey is NYZNJWYTOQQWBD-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H18FN3O4/c1-24-10-3-4-11(14(18)7-10)12-8-21(9-13(12)17(23)25-2)15-5-6-16(22)20-19-15/h3-7,12-13H,8-9H2,1-2H3,(H,20,22)/t12-,13+/m0/s1.
What are the key properties of methyl (3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidine-3-carboxylate?
methyl (3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidine-3-carboxylate has a molecular weight of 347.35 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(2-fluoro-4-methoxyphenyl)-1-(6-oxo-1H-pyridazin-3-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 58295165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).