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

C12H22F3NO5 — CID 157031927

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2-methoxy-2-methylpropane
SMILESCC(C)(C)OC(=O)NCC(=O)O.COC(C)(C)C(F)(F)F
InChIInChI=1S/C7H13NO4.C5H9F3O/c1-7(2,3)12-6(11)8-4-5(9)10;1-4(2,9-3)5(6,7)8/h4H2,1-3H3,(H,8,11)(H,9,10);1-3H3
InChIKeyCMYFBBVSSNHYGP-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.57
Rot. Bonds3

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

2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2-methoxy-2-methylpropane (PubChem CID 157031927) has the molecular formula C12H22F3NO5 and a molecular weight of 317.30 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2-methoxy-2-methylpropane.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2-methoxy-2-methylpropane
PubChem CID157031927
Molecular FormulaC12H22F3NO5
Molecular Weight317.30 g/mol
Exact Mass317.15
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2-methoxy-2-methylpropane
SMILESCC(C)(C)OC(=O)NCC(=O)O.COC(C)(C)C(F)(F)F
InChIInChI=1S/C7H13NO4.C5H9F3O/c1-7(2,3)12-6(11)8-4-5(9)10;1-4(2,9-3)5(6,7)8/h4H2,1-3H3,(H,8,11)(H,9,10);1-3H3
InChIKeyCMYFBBVSSNHYGP-UHFFFAOYSA-N
XLogP2.57
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-methoxy-2-methylpropane?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2-methoxy-2-methylpropane (CID 157031927) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2-methoxy-2-methylpropane.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2-methoxy-2-methylpropane?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2-methoxy-2-methylpropane is CC(C)(C)OC(=O)NCC(=O)O.COC(C)(C)C(F)(F)F.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2-methoxy-2-methylpropane?
The InChIKey is CMYFBBVSSNHYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4.C5H9F3O/c1-7(2,3)12-6(11)8-4-5(9)10;1-4(2,9-3)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-methoxy-2-methylpropane?
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;1,1,1-trifluoro-2-methoxy-2-methylpropane has a molecular weight of 317.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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-methoxy-2-methylpropane is sourced from PubChem (CID 157031927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).