3-methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid

C8H12F3NO4 — CID 64672558

IUPAC3-methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-7(2,3-5(13)14)12-6(15)16-4-8(9,10)11/h3-4H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyQGCQFMUVEZIEOY-UHFFFAOYSA-N
MW243.18 g/mol
LogP1.53
Rot. Bonds4

About 3-methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid

3-methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid (PubChem CID 64672558) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 3-methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
PubChem CID64672558
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name3-methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-7(2,3-5(13)14)12-6(15)16-4-8(9,10)11/h3-4H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyQGCQFMUVEZIEOY-UHFFFAOYSA-N
XLogP1.53
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-{[(Tert-butoxy)carbonyl]amino}-4,4-difluoro-3-methylbutanoicacid
CID 138989276
3,4,4-Trifluoro-3-(methoxycarbonylamino)-2,2-dimethylbutanoic acid
CID 175596000
3-Methyl-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 64671724
3-Methyl-3-(3,3,3-trifluoropropanoylamino)butanoic acid
CID 64673267
2,2,3-Trimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 65265963
2-Methyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 79792561
2-Ethyl-2-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 79806549
4,4,4-Trifluoro-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)butanoic acid
CID 101103104
3-[3-(2,2-Difluoroethoxy)propanoylamino]-3-methylbutanoic acid
CID 103206055
2-Methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 104471481
2,2,2-trifluoroethyl N-(4-hydroxy-2-methylbutan-2-yl)carbamate
CID 115674561
3-{[(Tert-butoxy)carbonyl]amino}-4,4,4-trifluoro-3-methylbutanoic acid
CID 121604253

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
The IUPAC name of 3-methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid (CID 64672558) is 3-methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
The canonical SMILES for 3-methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid is CC(C)(CC(=O)O)NC(=O)OCC(F)(F)F.
What is the InChIKey of 3-methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
The InChIKey is QGCQFMUVEZIEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-7(2,3-5(13)14)12-6(15)16-4-8(9,10)11/h3-4H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of 3-methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid?
3-methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid has a molecular weight of 243.18 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 64672558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).