2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]acetic acid

C9H14F3NO4 — CID 54593256

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-8(2,3)17-7(16)13(4-6(14)15)5-9(10,11)12/h4-5H2,1-3H3,(H,14,15)
InChIKeyCASKNZPNGIHRKP-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.87
Rot. Bonds3

About 2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 54593256) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID54593256
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-8(2,3)17-7(16)13(4-6(14)15)5-9(10,11)12/h4-5H2,1-3H3,(H,14,15)
InChIKeyCASKNZPNGIHRKP-UHFFFAOYSA-N
XLogP1.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Glycine, N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-
CID 83692
N-(tert-Butoxycarbonyl)iminodiacetic Acid
CID 2755971
2-{[(Tert-butoxy)carbonyl](prop-2-yn-1-yl)amino}acetic acid
CID 10262630
2-{[(Tert-butoxy)carbonyl](ethyl)amino}acetic acid
CID 12991451
2-{[(Tert-butoxy)carbonyl](2-methylpropyl)amino}acetic acid
CID 23033833
2-{[(Tert-butoxy)carbonyl](propan-2-yl)amino}acetic acid
CID 10465935
2-(((Tert-butoxy)carbonyl)(propyl)amino)acetic acid
CID 12136629
2-{[(Tert-butoxy)carbonyl](2-methoxy-2-oxoethyl)amino}acetic acid
CID 87566391
2-(((Tert-butoxy)carbonyl)(2-hydroxy-2-methylpropyl)amino)acetic acid
CID 155858872
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trifluoromethyl)amino]propanoic acid
CID 21060608
tert-butyl 2-(2,2,2-trifluoro-N-methylacetamido)acetate
CID 88580260
2-[Fluoro-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 89303365

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 54593256) is 2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is CASKNZPNGIHRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-8(2,3)17-7(16)13(4-6(14)15)5-9(10,11)12/h4-5H2,1-3H3,(H,14,15).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 257.21 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 54593256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).