methyl (3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate

C11H10F3N3O3S — CID 2222329

IUPACmethyl (3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESC=C1NC(=O)[C@@](Nc2nccs2)(C(F)(F)F)[C@H]1C(=O)OC
InChIInChI=1S/C11H10F3N3O3S/c1-5-6(7(18)20-2)10(8(19)16-5,11(12,13)14)17-9-15-3-4-21-9/h3-4,6H,1H2,2H3,(H,15,17)(H,16,19)/t6-,10-/m1/s1
InChIKeyMFZHXKBPSFHJEC-LHLIQPBNSA-N
MW321.28 g/mol
LogP1.29
Rot. Bonds3

About methyl (3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate

methyl (3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 2222329) has the molecular formula C11H10F3N3O3S and a molecular weight of 321.28 g/mol. Its IUPAC name is methyl (3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID2222329
Molecular FormulaC11H10F3N3O3S
Molecular Weight321.28 g/mol
Exact Mass321.04
IUPAC Namemethyl (3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESC=C1NC(=O)[C@@](Nc2nccs2)(C(F)(F)F)[C@H]1C(=O)OC
InChIInChI=1S/C11H10F3N3O3S/c1-5-6(7(18)20-2)10(8(19)16-5,11(12,13)14)17-9-15-3-4-21-9/h3-4,6H,1H2,2H3,(H,15,17)(H,16,19)/t6-,10-/m1/s1
InChIKeyMFZHXKBPSFHJEC-LHLIQPBNSA-N
XLogP1.29
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 2222329) is methyl (3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate is C=C1NC(=O)[C@@](Nc2nccs2)(C(F)(F)F)[C@H]1C(=O)OC.
What is the InChIKey of methyl (3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is MFZHXKBPSFHJEC-LHLIQPBNSA-N. The full InChI is InChI=1S/C11H10F3N3O3S/c1-5-6(7(18)20-2)10(8(19)16-5,11(12,13)14)17-9-15-3-4-21-9/h3-4,6H,1H2,2H3,(H,15,17)(H,16,19)/t6-,10-/m1/s1.
What are the key properties of methyl (3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
methyl (3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 321.28 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 2222329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).