(4-methyl-1,3-thiazol-5-yl)methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate

C12H13F3N2O3S — CID 96523493

IUPAC(4-methyl-1,3-thiazol-5-yl)methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
SMILESCc1ncsc1COC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O3S/c1-7-9(21-6-16-7)4-20-11(19)8-2-10(18)17(3-8)5-12(13,14)15/h6,8H,2-5H2,1H3/t8-/m1/s1
InChIKeyWLOCYCCUJSXBMA-MRVPVSSYSA-N
MW322.31 g/mol
LogP1.91
Rot. Bonds4

About (4-methyl-1,3-thiazol-5-yl)methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate

(4-methyl-1,3-thiazol-5-yl)methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate (PubChem CID 96523493) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is (4-methyl-1,3-thiazol-5-yl)methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-methyl-1,3-thiazol-5-yl)methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
PubChem CID96523493
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name(4-methyl-1,3-thiazol-5-yl)methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate
SMILESCc1ncsc1COC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O3S/c1-7-9(21-6-16-7)4-20-11(19)8-2-10(18)17(3-8)5-12(13,14)15/h6,8H,2-5H2,1H3/t8-/m1/s1
InChIKeyWLOCYCCUJSXBMA-MRVPVSSYSA-N
XLogP1.91
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 83192523
5-oxo-N-[4-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 60549611
2-(4-methyl-1,3-thiazol-5-yl)ethyl cyclopropanecarboxylate
CID 11401580
S-[1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705649
(3R)-5-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95130119
N-(4-methyl-1H-pyrazol-5-yl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 115629965
4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione
CID 66083143
4-(hydroxymethyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrrolidin-2-one
CID 168662744
ethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate
CID 55607918
N-[4-(3-amino-3-oxopropoxy)phenyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55839861
5-oxo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 103725850
N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 63939857

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-thiazol-5-yl)methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate?
The IUPAC name of (4-methyl-1,3-thiazol-5-yl)methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate (CID 96523493) is (4-methyl-1,3-thiazol-5-yl)methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for (4-methyl-1,3-thiazol-5-yl)methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for (4-methyl-1,3-thiazol-5-yl)methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate is Cc1ncsc1COC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of (4-methyl-1,3-thiazol-5-yl)methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate?
The InChIKey is WLOCYCCUJSXBMA-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c1-7-9(21-6-16-7)4-20-11(19)8-2-10(18)17(3-8)5-12(13,14)15/h6,8H,2-5H2,1H3/t8-/m1/s1.
What are the key properties of (4-methyl-1,3-thiazol-5-yl)methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate?
(4-methyl-1,3-thiazol-5-yl)methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate has a molecular weight of 322.31 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-thiazol-5-yl)methyl (3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 96523493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).