tert-butyl 3,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoate

C12H20F3NO3 — CID 159536820

IUPACtert-butyl 3,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoate
SMILESCC(C)(C)OC(=O)CC(C)(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-10(2,3)19-8(17)6-11(4,5)9(18)16-7-12(13,14)15/h6-7H2,1-5H3,(H,16,18)
InChIKeyMDRUTEPRWAPPTQ-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.42
Rot. Bonds4

About tert-butyl 3,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoate

tert-butyl 3,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoate (PubChem CID 159536820) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is tert-butyl 3,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 3,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoate
PubChem CID159536820
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Nametert-butyl 3,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoate
SMILESCC(C)(C)OC(=O)CC(C)(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C12H20F3NO3/c1-10(2,3)19-8(17)6-11(4,5)9(18)16-7-12(13,14)15/h6-7H2,1-5H3,(H,16,18)
InChIKeyMDRUTEPRWAPPTQ-UHFFFAOYSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

Tert-butyl 4-(2,2-difluorobutanoylamino)butanoate
CID 88588062
Tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoate
CID 106707273
Tert-butyl 4-(2,2-difluoroethylamino)-4-oxobutanoate
CID 106707626
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 (3S)-4-[ethyl(2,2,2-trifluoroethyl)amino]-3-methyl-4-oxobutanoate
CID 147963803
Tert-butyl 2-[1-(2-fluoroethylcarbamoyl)cyclopropyl]acetate
CID 148720927
tert-butyl (3S)-4-(2,2-difluoroethylamino)-3-methyl-4-oxobutanoate
CID 149145230
tert-butyl (3S)-3-methyl-4-oxo-4-(3,3,3-trifluoropropylamino)butanoate
CID 149507288
tert-butyl (3S)-4-(2-fluoroethylamino)-3-methyl-4-oxobutanoate
CID 149595908
tert-butyl (3R)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate
CID 152951255

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoate?
The IUPAC name of tert-butyl 3,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoate (CID 159536820) is tert-butyl 3,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoate.
What is the SMILES notation for tert-butyl 3,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoate?
The canonical SMILES for tert-butyl 3,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoate is CC(C)(C)OC(=O)CC(C)(C)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl 3,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoate?
The InChIKey is MDRUTEPRWAPPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-10(2,3)19-8(17)6-11(4,5)9(18)16-7-12(13,14)15/h6-7H2,1-5H3,(H,16,18).
What are the key properties of tert-butyl 3,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoate?
tert-butyl 3,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoate has a molecular weight of 283.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)butanoate is sourced from PubChem (CID 159536820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).