tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate

C12H20F3NO3 — CID 152951255

IUPACtert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate
SMILESCC[C@H](CC(=O)OC(C)(C)C)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-5-8(6-9(17)19-11(2,3)4)10(18)16-7-12(13,14)15/h8H,5-7H2,1-4H3,(H,16,18)/t8-/m1/s1
InChIKeyUOTHNUPXNARDNN-MRVPVSSYSA-N
MW283.29 g/mol
LogP2.42
Rot. Bonds5

About tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate

tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate (PubChem CID 152951255) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate
PubChem CID152951255
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Nametert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate
SMILESCC[C@H](CC(=O)OC(C)(C)C)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-5-8(6-9(17)19-11(2,3)4)10(18)16-7-12(13,14)15/h8H,5-7H2,1-4H3,(H,16,18)/t8-/m1/s1
InChIKeyUOTHNUPXNARDNN-MRVPVSSYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4,4,4-Trifluorobutanoylamino)methyl]pentanoic acid
CID 81065508
Tert-butyl 4-fluoro-4-methyl-3-(methylcarbamoyl)pentanoate
CID 58135782
Tert-butyl 4-[(2,2-difluoro-4-methylpentanoyl)amino]butanoate
CID 59458466
Tert-butyl 4-(2,2-difluorobutanoylamino)butanoate
CID 88588062
Tert-butyl 4-[(2,2-difluoro-4-methylhexanoyl)amino]butanoate
CID 89018944
Tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate
CID 106707626
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)hexanoate
CID 147131952
tert-butyl (3S)-4-[(3,3-difluorocyclobutyl)amino]-3-methyl-4-oxobutanoate
CID 147190474
Tert-butyl 2-[1-(2,2-difluoroethylcarbamoyl)cyclopropyl]acetate
CID 147259856
Tert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate
CID 147406403
Tert-butyl 2-[1-(2-fluoroethylcarbamoyl)cyclopropyl]acetate
CID 148720927
tert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate
CID 149145230

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate?
The IUPAC name of tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate (CID 152951255) is tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate.
What is the SMILES notation for tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate?
The canonical SMILES for tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate is CC[C@H](CC(=O)OC(C)(C)C)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate?
The InChIKey is UOTHNUPXNARDNN-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-5-8(6-9(17)19-11(2,3)4)10(18)16-7-12(13,14)15/h8H,5-7H2,1-4H3,(H,16,18)/t8-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate?
tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate has a molecular weight of 283.29 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate is sourced from PubChem (CID 152951255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).