benzyl 4-(2,2-dimethyl-4-oxo-1,3-dioxin-5-yl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate

C26H28FNO5 — CID 58423655

IUPACbenzyl 4-(2,2-dimethyl-4-oxo-1,3-dioxin-5-yl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC1(C)OC=C(C2(Cc3ccc(F)cc3)CCN(C(=O)OCc3ccccc3)CC2)C(=O)O1
InChIInChI=1S/C26H28FNO5/c1-25(2)32-18-22(23(29)33-25)26(16-19-8-10-21(27)11-9-19)12-14-28(15-13-26)24(30)31-17-20-6-4-3-5-7-20/h3-11,18H,12-17H2,1-2H3
InChIKeyZJDGERPCEDXEGZ-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.98
Rot. Bonds5

About benzyl 4-(2,2-dimethyl-4-oxo-1,3-dioxin-5-yl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate

benzyl 4-(2,2-dimethyl-4-oxo-1,3-dioxin-5-yl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate (PubChem CID 58423655) has the molecular formula C26H28FNO5 and a molecular weight of 453.51 g/mol. Its IUPAC name is benzyl 4-(2,2-dimethyl-4-oxo-1,3-dioxin-5-yl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2,2-dimethyl-4-oxo-1,3-dioxin-5-yl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate
PubChem CID58423655
Molecular FormulaC26H28FNO5
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Namebenzyl 4-(2,2-dimethyl-4-oxo-1,3-dioxin-5-yl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate
SMILESCC1(C)OC=C(C2(Cc3ccc(F)cc3)CCN(C(=O)OCc3ccccc3)CC2)C(=O)O1
InChIInChI=1S/C26H28FNO5/c1-25(2)32-18-22(23(29)33-25)26(16-19-8-10-21(27)11-9-19)12-14-28(15-13-26)24(30)31-17-20-6-4-3-5-7-20/h3-11,18H,12-17H2,1-2H3
InChIKeyZJDGERPCEDXEGZ-UHFFFAOYSA-N
XLogP4.98
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,2-dimethyl-4-oxo-1,3-dioxin-5-yl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(2,2-dimethyl-4-oxo-1,3-dioxin-5-yl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate (CID 58423655) is benzyl 4-(2,2-dimethyl-4-oxo-1,3-dioxin-5-yl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2,2-dimethyl-4-oxo-1,3-dioxin-5-yl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(2,2-dimethyl-4-oxo-1,3-dioxin-5-yl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate is CC1(C)OC=C(C2(Cc3ccc(F)cc3)CCN(C(=O)OCc3ccccc3)CC2)C(=O)O1.
What is the InChIKey of benzyl 4-(2,2-dimethyl-4-oxo-1,3-dioxin-5-yl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate?
The InChIKey is ZJDGERPCEDXEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO5/c1-25(2)32-18-22(23(29)33-25)26(16-19-8-10-21(27)11-9-19)12-14-28(15-13-26)24(30)31-17-20-6-4-3-5-7-20/h3-11,18H,12-17H2,1-2H3.
What are the key properties of benzyl 4-(2,2-dimethyl-4-oxo-1,3-dioxin-5-yl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate?
benzyl 4-(2,2-dimethyl-4-oxo-1,3-dioxin-5-yl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate has a molecular weight of 453.51 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,2-dimethyl-4-oxo-1,3-dioxin-5-yl)-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58423655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).