2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate

C13H21F3N2O3 — CID 95243271

IUPAC2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)CNC(=O)[C@@H]1CCCN1C(=O)OCC(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-12(2,3)7-17-10(19)9-5-4-6-18(9)11(20)21-8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,19)/t9-/m0/s1
InChIKeyMWBPFYASZDKPIV-VIFPVBQESA-N
MW310.32 g/mol
LogP2.31
Rot. Bonds3

About 2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate

2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 95243271) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID95243271
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)CNC(=O)[C@@H]1CCCN1C(=O)OCC(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-12(2,3)7-17-10(19)9-5-4-6-18(9)11(20)21-8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,19)/t9-/m0/s1
InChIKeyMWBPFYASZDKPIV-VIFPVBQESA-N
XLogP2.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl (2S)-2-(propan-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 95244930
2,2,2-trifluoroethyl (2R)-2-[[(3R)-1-cyclopropylpyrrolidin-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 95279464
2,2,2-trifluoroethyl (2S)-2-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 95242825
2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 123428236
1-(2-methylpropanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 156794409
2,2,2-trifluoroethyl (2S)-2-[[(1S)-1-(2-hydroxy-5-methoxyphenyl)ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 99804583
N-(2,2-difluoro-3-hydroxypropyl)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxamide
CID 104862896
2,2,2-trifluoroethyl 2-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 86885877
tert-butyl (2S)-2-[2-(methylamino)ethylcarbamoyl]pyrrolidine-1-carboxylate
CID 102225547
tert-butyl 2-[(2-oxo-2-piperidin-1-ylethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110633567
tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
CID 102225545
2,2,2-trifluoroethyl 2-(3-hydroxypropyl)pyrrolidine-1-carboxylate
CID 62734845

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate (CID 95243271) is 2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate is CC(C)(C)CNC(=O)[C@@H]1CCCN1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is MWBPFYASZDKPIV-VIFPVBQESA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-12(2,3)7-17-10(19)9-5-4-6-18(9)11(20)21-8-13(14,15)16/h9H,4-8H2,1-3H3,(H,17,19)/t9-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate?
2,2,2-trifluoroethyl (2S)-2-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 310.32 g/mol, XLogP of 2.31, 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-(2,2-dimethylpropylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 95243271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).