benzyl 4-[[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylate

C25H37FN2O5 — CID 86602124

IUPACbenzyl 4-[[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylate
SMILESCC(C)(C)OC(=O)NCC1(F)CCN(CC2(C(=O)OCc3ccccc3)CCOCC2)CC1
InChIInChI=1S/C25H37FN2O5/c1-23(2,3)33-22(30)27-18-25(26)9-13-28(14-10-25)19-24(11-15-31-16-12-24)21(29)32-17-20-7-5-4-6-8-20/h4-8H,9-19H2,1-3H3,(H,27,30)
InChIKeyHGWBBICJWCLVOS-UHFFFAOYSA-N
MW464.58 g/mol
LogP3.86
Rot. Bonds7

About benzyl 4-[[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylate

benzyl 4-[[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylate (PubChem CID 86602124) has the molecular formula C25H37FN2O5 and a molecular weight of 464.58 g/mol. Its IUPAC name is benzyl 4-[[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylate
PubChem CID86602124
Molecular FormulaC25H37FN2O5
Molecular Weight464.58 g/mol
Exact Mass464.27
IUPAC Namebenzyl 4-[[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylate
SMILESCC(C)(C)OC(=O)NCC1(F)CCN(CC2(C(=O)OCc3ccccc3)CCOCC2)CC1
InChIInChI=1S/C25H37FN2O5/c1-23(2,3)33-22(30)27-18-25(26)9-13-28(14-10-25)19-24(11-15-31-16-12-24)21(29)32-17-20-7-5-4-6-8-20/h4-8H,9-19H2,1-3H3,(H,27,30)
InChIKeyHGWBBICJWCLVOS-UHFFFAOYSA-N
XLogP3.86
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylate?
The IUPAC name of benzyl 4-[[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylate (CID 86602124) is benzyl 4-[[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylate.
What is the SMILES notation for benzyl 4-[[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylate?
The canonical SMILES for benzyl 4-[[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylate is CC(C)(C)OC(=O)NCC1(F)CCN(CC2(C(=O)OCc3ccccc3)CCOCC2)CC1.
What is the InChIKey of benzyl 4-[[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylate?
The InChIKey is HGWBBICJWCLVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37FN2O5/c1-23(2,3)33-22(30)27-18-25(26)9-13-28(14-10-25)19-24(11-15-31-16-12-24)21(29)32-17-20-7-5-4-6-8-20/h4-8H,9-19H2,1-3H3,(H,27,30).
What are the key properties of benzyl 4-[[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylate?
benzyl 4-[[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylate has a molecular weight of 464.58 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[4-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]methyl]oxane-4-carboxylate is sourced from PubChem (CID 86602124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).