2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate

C11H17F3N2O3 — CID 95244930

IUPAC2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)NC(=O)[C@@H]1CCCN1C(=O)OCC(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c1-7(2)15-9(17)8-4-3-5-16(8)10(18)19-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,17)/t8-/m0/s1
InChIKeyKISQWSCZJGSGME-QMMMGPOBSA-N
MW282.26 g/mol
LogP1.67
Rot. Bonds3

About 2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate

2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 95244930) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID95244930
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)NC(=O)[C@@H]1CCCN1C(=O)OCC(F)(F)F
InChIInChI=1S/C11H17F3N2O3/c1-7(2)15-9(17)8-4-3-5-16(8)10(18)19-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,17)/t8-/m0/s1
InChIKeyKISQWSCZJGSGME-QMMMGPOBSA-N
XLogP1.67
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate
CID 95243271
2,2,2-trifluoroethyl (2S)-2-[[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 99804583
methyl 2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate;molecular hydrogen
CID 169160570
2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 95242825
2,2,2-trifluoroethyl (2R)-2-[[(3R)-1-cyclopropylpyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 95279464
(2S)-1-[(2S)-2-hydroxypropanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 14607704
2-methylpropyl (2S)-2-(cyclopropylcarbamoyl)pyrrolidine-1-carboxylate
CID 6545801
benzyl (2S)-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 67784510
tert-butyl 2-(3-methylbutan-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 73237927
2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837566
2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) pyrrolidine-1,2-dicarboxylate
CID 6425755
1-(2-methylpropanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 156794409

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate (CID 95244930) is 2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)NC(=O)[C@@H]1CCCN1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is KISQWSCZJGSGME-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-7(2)15-9(17)8-4-3-5-16(8)10(18)19-6-11(12,13)14/h7-8H,3-6H2,1-2H3,(H,15,17)/t8-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate?
2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 282.26 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 95244930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).