[(1R)-1-(3-fluorophenyl)ethyl] (3S)-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate

C16H15FN2O3S — CID 96824663

IUPAC[(1R)-1-(3-fluorophenyl)ethyl] (3S)-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1CC(=O)N(c2nccs2)C1)c1cccc(F)c1
InChIInChI=1S/C16H15FN2O3S/c1-10(11-3-2-4-13(17)7-11)22-15(21)12-8-14(20)19(9-12)16-18-5-6-23-16/h2-7,10,12H,8-9H2,1H3/t10-,12+/m1/s1
InChIKeyNMBQVUNAUSEONK-PWSUYJOCSA-N
MW334.37 g/mol
LogP2.94
Rot. Bonds4

About [(1R)-1-(3-fluorophenyl)ethyl] (3S)-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate

[(1R)-1-(3-fluorophenyl)ethyl] (3S)-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate (PubChem CID 96824663) has the molecular formula C16H15FN2O3S and a molecular weight of 334.37 g/mol. Its IUPAC name is [(1R)-1-(3-fluorophenyl)ethyl] (3S)-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(3-fluorophenyl)ethyl] (3S)-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate
PubChem CID96824663
Molecular FormulaC16H15FN2O3S
Molecular Weight334.37 g/mol
Exact Mass334.08
IUPAC Name[(1R)-1-(3-fluorophenyl)ethyl] (3S)-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate
SMILESC[C@@H](OC(=O)[C@H]1CC(=O)N(c2nccs2)C1)c1cccc(F)c1
InChIInChI=1S/C16H15FN2O3S/c1-10(11-3-2-4-13(17)7-11)22-15(21)12-8-14(20)19(9-12)16-18-5-6-23-16/h2-7,10,12H,8-9H2,1H3/t10-,12+/m1/s1
InChIKeyNMBQVUNAUSEONK-PWSUYJOCSA-N
XLogP2.94
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-(3-bromo-4-chlorophenyl)ethyl] 5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate
CID 166182693
(4R)-1-(3-propan-2-ylphenyl)-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 39977915
1-(2,5-difluorophenyl)ethyl 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55909391
N-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 166192355
ethyl (3S)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075742
(3S)-1-(2,5-dimethoxyphenyl)-N-[(1S)-1-(3-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51935329
4-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-1-(1,3-thiazol-2-yl)pyrrolidin-2-one
CID 154564256
1-(3,5-difluorophenyl)-5-oxo-N-(1-pyridin-3-ylethyl)pyrrolidine-3-carboxamide
CID 51091421
(3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39958266
(3R)-N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39958270
benzhydryl (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 27153708
5-oxo-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 155505771

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] (3S)-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate?
The IUPAC name of [(1R)-1-(3-fluorophenyl)ethyl] (3S)-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate (CID 96824663) is [(1R)-1-(3-fluorophenyl)ethyl] (3S)-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [(1R)-1-(3-fluorophenyl)ethyl] (3S)-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate?
The canonical SMILES for [(1R)-1-(3-fluorophenyl)ethyl] (3S)-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate is C[C@@H](OC(=O)[C@H]1CC(=O)N(c2nccs2)C1)c1cccc(F)c1.
What is the InChIKey of [(1R)-1-(3-fluorophenyl)ethyl] (3S)-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate?
The InChIKey is NMBQVUNAUSEONK-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H15FN2O3S/c1-10(11-3-2-4-13(17)7-11)22-15(21)12-8-14(20)19(9-12)16-18-5-6-23-16/h2-7,10,12H,8-9H2,1H3/t10-,12+/m1/s1.
What are the key properties of [(1R)-1-(3-fluorophenyl)ethyl] (3S)-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate?
[(1R)-1-(3-fluorophenyl)ethyl] (3S)-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate has a molecular weight of 334.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-fluorophenyl)ethyl] (3S)-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 96824663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).