tert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate

C11H18F3NO3 — CID 147406403

IUPACtert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate
SMILESCC(NC(=O)CCC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-7(11(12,13)14)15-8(16)5-6-9(17)18-10(2,3)4/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyDPTDIIJKIKLRKK-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.18
Rot. Bonds4

About tert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate

tert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate (PubChem CID 147406403) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is tert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate.

Molecular Properties

Compound Nametert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate
PubChem CID147406403
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Nametert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate
SMILESCC(NC(=O)CCC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C11H18F3NO3/c1-7(11(12,13)14)15-8(16)5-6-9(17)18-10(2,3)4/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyDPTDIIJKIKLRKK-UHFFFAOYSA-N
XLogP2.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-Trifluoroethyl 4-(cyclopropylamino)-4-oxobutanoate
CID 126478213
Butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 602653
Butanoic acid, 4-[(trifluoroacetyl)amino]-, 1-methylpropyl ester, (S)-
CID 22217613
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 (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
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pentanoate
CID 152951256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate?
The IUPAC name of tert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate (CID 147406403) is tert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate.
What is the SMILES notation for tert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate?
The canonical SMILES for tert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate is CC(NC(=O)CCC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate?
The InChIKey is DPTDIIJKIKLRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-7(11(12,13)14)15-8(16)5-6-9(17)18-10(2,3)4/h7H,5-6H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate?
tert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate has a molecular weight of 269.26 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-4-(1,1,1-trifluoropropan-2-ylamino)butanoate is sourced from PubChem (CID 147406403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).