methyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate

C17H17FN2O3S — CID 16674222

IUPACmethyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2scnc2C)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O3S/c1-10-15(24-9-19-10)16(21)20-7-13(14(8-20)17(22)23-2)11-3-5-12(18)6-4-11/h3-6,9,13-14H,7-8H2,1-2H3/t13-,14+/m1/s1
InChIKeyLHMZDLWVSAUOKK-KGLIPLIRSA-N
MW348.40 g/mol
LogP2.62
Rot. Bonds3

About methyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate

methyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate (PubChem CID 16674222) has the molecular formula C17H17FN2O3S and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate
PubChem CID16674222
Molecular FormulaC17H17FN2O3S
Molecular Weight348.40 g/mol
Exact Mass348.09
IUPAC Namemethyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)c2scnc2C)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C17H17FN2O3S/c1-10-15(24-9-19-10)16(21)20-7-13(14(8-20)17(22)23-2)11-3-5-12(18)6-4-11/h3-6,9,13-14H,7-8H2,1-2H3/t13-,14+/m1/s1
InChIKeyLHMZDLWVSAUOKK-KGLIPLIRSA-N
XLogP2.62
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate with MolForge

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Related Compounds

[3-(4-fluorophenyl)azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 121146323
[3-(2-methoxyphenoxy)azetidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 70785183
[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 98067092
methyl (3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylate
CID 16667837
(3-azidoazetidin-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
CID 121200546
1-(4-fluorobenzoyl)-4-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 42680250
(3-amino-4-methylpyrrolidin-1-yl)-(4-methyl-1,3-thiazol-5-yl)methanone
CID 103575811
[3-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 110091843
N-cyclopropyl-4-(4-fluorophenyl)-1-(4-methoxybenzoyl)pyrrolidine-3-carboxamide
CID 42827099
[3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 110105747
(3S,4R)-4-(4-fluorophenyl)-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 70769150
1-(4-fluorobenzoyl)-4-(4-fluorophenyl)-N-propan-2-ylpyrrolidine-3-carboxamide
CID 42680933

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate (CID 16674222) is methyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(C(=O)c2scnc2C)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate?
The InChIKey is LHMZDLWVSAUOKK-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H17FN2O3S/c1-10-15(24-9-19-10)16(21)20-7-13(14(8-20)17(22)23-2)11-3-5-12(18)6-4-11/h3-6,9,13-14H,7-8H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of methyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate?
methyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 16674222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).