methyl 3-[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,2-dimethylpropanoate

C17H31FN2O4 — CID 67231861

IUPACmethyl 3-[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN1CCC(F)(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31FN2O4/c1-15(2,3)24-14(22)19-11-17(18)7-9-20(10-8-17)12-16(4,5)13(21)23-6/h7-12H2,1-6H3,(H,19,22)
InChIKeyLNIVWYZNXWXDBW-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.51
Rot. Bonds5

About methyl 3-[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,2-dimethylpropanoate

methyl 3-[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,2-dimethylpropanoate (PubChem CID 67231861) has the molecular formula C17H31FN2O4 and a molecular weight of 346.44 g/mol. Its IUPAC name is methyl 3-[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,2-dimethylpropanoate
PubChem CID67231861
Molecular FormulaC17H31FN2O4
Molecular Weight346.44 g/mol
Exact Mass346.23
IUPAC Namemethyl 3-[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN1CCC(F)(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31FN2O4/c1-15(2,3)24-14(22)19-11-17(18)7-9-20(10-8-17)12-16(4,5)13(21)23-6/h7-12H2,1-6H3,(H,19,22)
InChIKeyLNIVWYZNXWXDBW-UHFFFAOYSA-N
XLogP2.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,2-dimethylpropanoate (CID 67231861) is methyl 3-[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,2-dimethylpropanoate is COC(=O)C(C)(C)CN1CCC(F)(CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 3-[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,2-dimethylpropanoate?
The InChIKey is LNIVWYZNXWXDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31FN2O4/c1-15(2,3)24-14(22)19-11-17(18)7-9-20(10-8-17)12-16(4,5)13(21)23-6/h7-12H2,1-6H3,(H,19,22).
What are the key properties of methyl 3-[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,2-dimethylpropanoate?
methyl 3-[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,2-dimethylpropanoate has a molecular weight of 346.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 67231861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).