methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid

C14H23F3N2O6 — CID 170913121

IUPACmethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N2O4.C2HF3O2/c1-11(2,3)18-10(16)14-12(9(15)17-4)5-7-13-8-6-12;3-2(4,5)1(6)7/h13H,5-8H2,1-4H3,(H,14,16);(H,6,7)
InChIKeyZNPIJLUYBBJJSU-UHFFFAOYSA-N
MW372.34 g/mol
LogP1.44
Rot. Bonds2

About methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid

methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 170913121) has the molecular formula C14H23F3N2O6 and a molecular weight of 372.34 g/mol. Its IUPAC name is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID170913121
Molecular FormulaC14H23F3N2O6
Molecular Weight372.34 g/mol
Exact Mass372.15
IUPAC Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C1(NC(=O)OC(C)(C)C)CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N2O4.C2HF3O2/c1-11(2,3)18-10(16)14-12(9(15)17-4)5-7-13-8-6-12;3-2(4,5)1(6)7/h13H,5-8H2,1-4H3,(H,14,16);(H,6,7)
InChIKeyZNPIJLUYBBJJSU-UHFFFAOYSA-N
XLogP1.44
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid (CID 170913121) is methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)C1(NC(=O)OC(C)(C)C)CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is ZNPIJLUYBBJJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4.C2HF3O2/c1-11(2,3)18-10(16)14-12(9(15)17-4)5-7-13-8-6-12;3-2(4,5)1(6)7/h13H,5-8H2,1-4H3,(H,14,16);(H,6,7).
What are the key properties of methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid?
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 372.34 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 170913121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).