bis(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate

C30H47FN2O6 — CID 121248077

IUPACbis(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate
SMILESCC(C)C1(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)N(O)C(C)(C(C)C)C3)c(F)c2)CC(C)(C)N1O
InChIInChI=1S/C30H47FN2O6/c1-18(2)29(9)16-21(14-27(5,6)32(29)36)38-25(34)20-11-12-23(24(31)13-20)26(35)39-22-15-28(7,8)33(37)30(10,17-22)19(3)4/h11-13,18-19,21-22,36-37H,14-17H2,1-10H3
InChIKeyXXSADFKXFVZHDO-UHFFFAOYSA-N
MW550.71 g/mol
LogP6.23
Rot. Bonds6

About bis(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate

bis(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate (PubChem CID 121248077) has the molecular formula C30H47FN2O6 and a molecular weight of 550.71 g/mol. Its IUPAC name is bis(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate
PubChem CID121248077
Molecular FormulaC30H47FN2O6
Molecular Weight550.71 g/mol
Exact Mass550.34
IUPAC Namebis(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate
SMILESCC(C)C1(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)N(O)C(C)(C(C)C)C3)c(F)c2)CC(C)(C)N1O
InChIInChI=1S/C30H47FN2O6/c1-18(2)29(9)16-21(14-27(5,6)32(29)36)38-25(34)20-11-12-23(24(31)13-20)26(35)39-22-15-28(7,8)33(37)30(10,17-22)19(3)4/h11-13,18-19,21-22,36-37H,14-17H2,1-10H3
InChIKeyXXSADFKXFVZHDO-UHFFFAOYSA-N
XLogP6.23
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate?
The IUPAC name of bis(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate (CID 121248077) is bis(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate.
What is the SMILES notation for bis(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate?
The canonical SMILES for bis(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate is CC(C)C1(C)CC(OC(=O)c2ccc(C(=O)OC3CC(C)(C)N(O)C(C)(C(C)C)C3)c(F)c2)CC(C)(C)N1O.
What is the InChIKey of bis(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate?
The InChIKey is XXSADFKXFVZHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47FN2O6/c1-18(2)29(9)16-21(14-27(5,6)32(29)36)38-25(34)20-11-12-23(24(31)13-20)26(35)39-22-15-28(7,8)33(37)30(10,17-22)19(3)4/h11-13,18-19,21-22,36-37H,14-17H2,1-10H3.
What are the key properties of bis(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate?
bis(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate has a molecular weight of 550.71 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hydroxy-2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) 2-fluorobenzene-1,4-dicarboxylate is sourced from PubChem (CID 121248077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).