(1-acetyloxy-2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,3,4,5,6-pentafluorobenzoate

C21H26F5NO4 — CID 88573490

IUPAC(1-acetyloxy-2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,3,4,5,6-pentafluorobenzoate
SMILESCCC1(C)CC(OC(=O)c2c(F)c(F)c(F)c(F)c2F)C(C)C(C)(CC)N1OC(C)=O
InChIInChI=1S/C21H26F5NO4/c1-7-20(5)9-12(10(3)21(6,8-2)27(20)31-11(4)28)30-19(29)13-14(22)16(24)18(26)17(25)15(13)23/h10,12H,7-9H2,1-6H3
InChIKeyBWZVSQUNTGYMJG-UHFFFAOYSA-N
MW451.43 g/mol
LogP5.06
Rot. Bonds5

About (1-acetyloxy-2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,3,4,5,6-pentafluorobenzoate

(1-acetyloxy-2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,3,4,5,6-pentafluorobenzoate (PubChem CID 88573490) has the molecular formula C21H26F5NO4 and a molecular weight of 451.43 g/mol. Its IUPAC name is (1-acetyloxy-2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name(1-acetyloxy-2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,3,4,5,6-pentafluorobenzoate
PubChem CID88573490
Molecular FormulaC21H26F5NO4
Molecular Weight451.43 g/mol
Exact Mass451.18
IUPAC Name(1-acetyloxy-2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,3,4,5,6-pentafluorobenzoate
SMILESCCC1(C)CC(OC(=O)c2c(F)c(F)c(F)c(F)c2F)C(C)C(C)(CC)N1OC(C)=O
InChIInChI=1S/C21H26F5NO4/c1-7-20(5)9-12(10(3)21(6,8-2)27(20)31-11(4)28)30-19(29)13-14(22)16(24)18(26)17(25)15(13)23/h10,12H,7-9H2,1-6H3
InChIKeyBWZVSQUNTGYMJG-UHFFFAOYSA-N
XLogP5.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

CID 569354
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CID 587733
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CID 2847363
CID 2847363
CID 571412
CID 571412
CID 688178
CID 688178
CID 129197830
CID 129197830
CID 88573488
CID 88573488
CID 91196812
CID 91196812
CID 121248077
CID 121248077
CID 129197835
CID 129197835
CID 129197846
CID 129197846
CID 129197869
CID 129197869

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of (1-acetyloxy-2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,3,4,5,6-pentafluorobenzoate (CID 88573490) is (1-acetyloxy-2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for (1-acetyloxy-2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for (1-acetyloxy-2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,3,4,5,6-pentafluorobenzoate is CCC1(C)CC(OC(=O)c2c(F)c(F)c(F)c(F)c2F)C(C)C(C)(CC)N1OC(C)=O.
What is the InChIKey of (1-acetyloxy-2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is BWZVSQUNTGYMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F5NO4/c1-7-20(5)9-12(10(3)21(6,8-2)27(20)31-11(4)28)30-19(29)13-14(22)16(24)18(26)17(25)15(13)23/h10,12H,7-9H2,1-6H3.
What are the key properties of (1-acetyloxy-2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,3,4,5,6-pentafluorobenzoate?
(1-acetyloxy-2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 451.43 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-2,6-diethyl-2,3,6-trimethylpiperidin-4-yl) 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 88573490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).