(2,2,6,6-tetramethylpiperidin-4-yl) 4-[2-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]benzoate

C32H47FN2O4 — CID 118874381

IUPAC(2,2,6,6-tetramethylpiperidin-4-yl) 4-[2-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(C3=C(F)CC(C(=O)OC4CC(C)(C)NC(C)(C)C4)CC3)cc2)CC(C)(C)N1
InChIInChI=1S/C32H47FN2O4/c1-29(2)16-23(17-30(3,4)34-29)38-27(36)21-11-9-20(10-12-21)25-14-13-22(15-26(25)33)28(37)39-24-18-31(5,6)35-32(7,8)19-24/h9-12,22-24,34-35H,13-19H2,1-8H3
InChIKeyVONRTCLCGQZNJZ-UHFFFAOYSA-N
MW542.74 g/mol
LogP6.49
Rot. Bonds5

About (2,2,6,6-tetramethylpiperidin-4-yl) 4-[2-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]benzoate

(2,2,6,6-tetramethylpiperidin-4-yl) 4-[2-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]benzoate (PubChem CID 118874381) has the molecular formula C32H47FN2O4 and a molecular weight of 542.74 g/mol. Its IUPAC name is (2,2,6,6-tetramethylpiperidin-4-yl) 4-[2-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]benzoate.

Molecular Properties

Compound Name(2,2,6,6-tetramethylpiperidin-4-yl) 4-[2-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]benzoate
PubChem CID118874381
Molecular FormulaC32H47FN2O4
Molecular Weight542.74 g/mol
Exact Mass542.35
IUPAC Name(2,2,6,6-tetramethylpiperidin-4-yl) 4-[2-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]benzoate
SMILESCC1(C)CC(OC(=O)c2ccc(C3=C(F)CC(C(=O)OC4CC(C)(C)NC(C)(C)C4)CC3)cc2)CC(C)(C)N1
InChIInChI=1S/C32H47FN2O4/c1-29(2)16-23(17-30(3,4)34-29)38-27(36)21-11-9-20(10-12-21)25-14-13-22(15-26(25)33)28(37)39-24-18-31(5,6)35-32(7,8)19-24/h9-12,22-24,34-35H,13-19H2,1-8H3
InChIKeyVONRTCLCGQZNJZ-UHFFFAOYSA-N
XLogP6.49
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.74
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[2-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]benzoate?
The IUPAC name of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[2-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]benzoate (CID 118874381) is (2,2,6,6-tetramethylpiperidin-4-yl) 4-[2-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]benzoate.
What is the SMILES notation for (2,2,6,6-tetramethylpiperidin-4-yl) 4-[2-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]benzoate?
The canonical SMILES for (2,2,6,6-tetramethylpiperidin-4-yl) 4-[2-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]benzoate is CC1(C)CC(OC(=O)c2ccc(C3=C(F)CC(C(=O)OC4CC(C)(C)NC(C)(C)C4)CC3)cc2)CC(C)(C)N1.
What is the InChIKey of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[2-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]benzoate?
The InChIKey is VONRTCLCGQZNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47FN2O4/c1-29(2)16-23(17-30(3,4)34-29)38-27(36)21-11-9-20(10-12-21)25-14-13-22(15-26(25)33)28(37)39-24-18-31(5,6)35-32(7,8)19-24/h9-12,22-24,34-35H,13-19H2,1-8H3.
What are the key properties of (2,2,6,6-tetramethylpiperidin-4-yl) 4-[2-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]benzoate?
(2,2,6,6-tetramethylpiperidin-4-yl) 4-[2-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]benzoate has a molecular weight of 542.74 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,6,6-tetramethylpiperidin-4-yl) 4-[2-fluoro-4-(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonylcyclohexen-1-yl]benzoate is sourced from PubChem (CID 118874381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).