2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2,2-dimethylpropane

C12H22F3NO4 — CID 157031050

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2,2-dimethylpropane
SMILESCC(C)(C)C(F)(F)F.CC(C)(C)OC(=O)NCC(=O)O
InChIInChI=1S/C7H13NO4.C5H9F3/c1-7(2,3)12-6(11)8-4-5(9)10;1-4(2,3)5(6,7)8/h4H2,1-3H3,(H,8,11)(H,9,10);1-3H3
InChIKeyVKXZNDKAARGPOA-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.19
Rot. Bonds2

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2,2-dimethylpropane

2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2,2-dimethylpropane (PubChem CID 157031050) has the molecular formula C12H22F3NO4 and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2,2-dimethylpropane.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2,2-dimethylpropane
PubChem CID157031050
Molecular FormulaC12H22F3NO4
Molecular Weight301.31 g/mol
Exact Mass301.15
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2,2-dimethylpropane
SMILESCC(C)(C)C(F)(F)F.CC(C)(C)OC(=O)NCC(=O)O
InChIInChI=1S/C7H13NO4.C5H9F3/c1-7(2,3)12-6(11)8-4-5(9)10;1-4(2,3)5(6,7)8/h4H2,1-3H3,(H,8,11)(H,9,10);1-3H3
InChIKeyVKXZNDKAARGPOA-UHFFFAOYSA-N
XLogP3.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2,2-dimethylpropane?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2,2-dimethylpropane (CID 157031050) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2,2-dimethylpropane.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2,2-dimethylpropane?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2,2-dimethylpropane is CC(C)(C)C(F)(F)F.CC(C)(C)OC(=O)NCC(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2,2-dimethylpropane?
The InChIKey is VKXZNDKAARGPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4.C5H9F3/c1-7(2,3)12-6(11)8-4-5(9)10;1-4(2,3)5(6,7)8/h4H2,1-3H3,(H,8,11)(H,9,10);1-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2,2-dimethylpropane?
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2,2-dimethylpropane has a molecular weight of 301.31 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2,2-dimethylpropane is sourced from PubChem (CID 157031050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).