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

C11H10F3N3O3S — CID 2222328

IUPACmethyl (3R,4S)-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-/m0/s1
InChIKeyMFZHXKBPSFHJEC-WKEGUHRASA-N
MW321.28 g/mol
LogP1.29
Rot. Bonds3

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

methyl (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 2222328) has the molecular formula C11H10F3N3O3S and a molecular weight of 321.28 g/mol. Its IUPAC name is methyl (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID2222328
Molecular FormulaC11H10F3N3O3S
Molecular Weight321.28 g/mol
Exact Mass321.04
IUPAC Namemethyl (3R,4S)-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-/m0/s1
InChIKeyMFZHXKBPSFHJEC-WKEGUHRASA-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

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Related Compounds

methyl 2-methyl-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2966730
(3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile
CID 2020200
(3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carbonitrile
CID 2020201
methyl (3S,4R)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 2222329
methyl (4R)-2-methyl-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
CID 7126579
methyl (4S)-2-methyl-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
CID 7126580
(3S,4S)-1-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954606
Methyl 1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidine-3-carboxylate
CID 47286807
Methyl 4-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]pyrrolidine-3-carboxylate
CID 80341270

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 2222328) is methyl (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-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 (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is MFZHXKBPSFHJEC-WKEGUHRASA-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-/m0/s1.
What are the key properties of methyl (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
methyl (3R,4S)-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 (3R,4S)-2-methylidene-5-oxo-4-(1,3-thiazol-2-ylamino)-4-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 2222328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).