tert-butyl (4R)-4-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-3-carboxylate

C12H19F3N2O3S — CID 95291713

IUPACtert-butyl (4R)-4-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCN(CC(F)(F)F)C(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19F3N2O3S/c1-11(2,3)20-10(19)17-7-21-5-8(17)9(18)16(4)6-12(13,14)15/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyVJPSTZXQYLTZIG-QMMMGPOBSA-N
MW328.36 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl (4R)-4-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-3-carboxylate (PubChem CID 95291713) has the molecular formula C12H19F3N2O3S and a molecular weight of 328.36 g/mol. Its IUPAC name is tert-butyl (4R)-4-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
PubChem CID95291713
Molecular FormulaC12H19F3N2O3S
Molecular Weight328.36 g/mol
Exact Mass328.11
IUPAC Nametert-butyl (4R)-4-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
SMILESCN(CC(F)(F)F)C(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19F3N2O3S/c1-11(2,3)20-10(19)17-7-21-5-8(17)9(18)16(4)6-12(13,14)15/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyVJPSTZXQYLTZIG-QMMMGPOBSA-N
XLogP2.32
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 688405
(4R)-3-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61204589
3-O-tert-butyl 4-O-(chloromethyl) 1,3-thiazolidine-3,4-dicarboxylate
CID 85120063
tert-butyl (4R)-4-(prop-2-ynylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 95295365
3-O-tert-butyl 4-O-(2-ethoxyethyl) 1,3-thiazolidine-3,4-dicarboxylate
CID 56806168
3-O-tert-butyl 4-O-[2-(2-methoxyethoxy)ethyl] (4R)-1,3-thiazolidine-3,4-dicarboxylate
CID 95631649
3-O-tert-butyl 4-O-(2-ethoxyethyl) (4R)-1,3-thiazolidine-3,4-dicarboxylate
CID 95631628
tert-butyl (4S)-4-(aminomethyl)-1,3-thiazolidine-3-carboxylate
CID 7145120
[(4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidin-4-yl]methylazanium
CID 11885467
(4S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazinane-4-carboxylic acid
CID 91664287
tert-butyl (4R)-4-(2-acetylsulfanylethylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 10382253
tert-butyl (4R)-4-[(1-amino-1-oxobutan-2-yl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 141018690

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-3-carboxylate (CID 95291713) is tert-butyl (4R)-4-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-3-carboxylate is CN(CC(F)(F)F)C(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-3-carboxylate?
The InChIKey is VJPSTZXQYLTZIG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19F3N2O3S/c1-11(2,3)20-10(19)17-7-21-5-8(17)9(18)16(4)6-12(13,14)15/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-3-carboxylate has a molecular weight of 328.36 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[methyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 95291713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).