4-(2,2,6,6-tetramethyl-1-phenoxypiperidine-4-carbonyl)oxybenzoic acid

C23H27NO5 — CID 118941568

IUPAC4-(2,2,6,6-tetramethyl-1-phenoxypiperidine-4-carbonyl)oxybenzoic acid
SMILESCC1(C)CC(C(=O)Oc2ccc(C(=O)O)cc2)CC(C)(C)N1Oc1ccccc1
InChIInChI=1S/C23H27NO5/c1-22(2)14-17(21(27)28-18-12-10-16(11-13-18)20(25)26)15-23(3,4)24(22)29-19-8-6-5-7-9-19/h5-13,17H,14-15H2,1-4H3,(H,25,26)
InChIKeyDGYLSHYBHHNYKR-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.55
Rot. Bonds5

About 4-(2,2,6,6-tetramethyl-1-phenoxypiperidine-4-carbonyl)oxybenzoic acid

4-(2,2,6,6-tetramethyl-1-phenoxypiperidine-4-carbonyl)oxybenzoic acid (PubChem CID 118941568) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 4-(2,2,6,6-tetramethyl-1-phenoxypiperidine-4-carbonyl)oxybenzoic acid.

Molecular Properties

Compound Name4-(2,2,6,6-tetramethyl-1-phenoxypiperidine-4-carbonyl)oxybenzoic acid
PubChem CID118941568
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name4-(2,2,6,6-tetramethyl-1-phenoxypiperidine-4-carbonyl)oxybenzoic acid
SMILESCC1(C)CC(C(=O)Oc2ccc(C(=O)O)cc2)CC(C)(C)N1Oc1ccccc1
InChIInChI=1S/C23H27NO5/c1-22(2)14-17(21(27)28-18-12-10-16(11-13-18)20(25)26)15-23(3,4)24(22)29-19-8-6-5-7-9-19/h5-13,17H,14-15H2,1-4H3,(H,25,26)
InChIKeyDGYLSHYBHHNYKR-UHFFFAOYSA-N
XLogP4.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-azabicyclo[2.2.2]octane;phenyl cyclopropanecarboxylate
CID 174407037
phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 580412
phenyl 1-methylpyrrolidine-2-carboxylate
CID 57101862
4-O-(4-methoxycarbonyloxyphenyl) 1-O-phenyl cyclohexane-1,4-dicarboxylate
CID 144731542
4-(adamantane-2-carbonyloxy)benzoic acid
CID 90679188
hydron;phenyl cycloheptanecarboxylate
CID 174768034
4-phenoxybenzoic acid;hydrochloride
CID 70385625
phenyl 4-ethylcyclohexane-1-carboxylate
CID 53401345
[4-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 134486581
[4-(cyclohexanecarbonyloxy)phenyl]-(4-methoxycarbonylphenyl)-phenylsulfanium
CID 164747326
tert-butyl 1-phenoxypiperidine-2-carboxylate
CID 173183705
phenyl 1-benzylpiperidine-4-carboxylate;hydrochloride
CID 18919929

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,6,6-tetramethyl-1-phenoxypiperidine-4-carbonyl)oxybenzoic acid?
The IUPAC name of 4-(2,2,6,6-tetramethyl-1-phenoxypiperidine-4-carbonyl)oxybenzoic acid (CID 118941568) is 4-(2,2,6,6-tetramethyl-1-phenoxypiperidine-4-carbonyl)oxybenzoic acid.
What is the SMILES notation for 4-(2,2,6,6-tetramethyl-1-phenoxypiperidine-4-carbonyl)oxybenzoic acid?
The canonical SMILES for 4-(2,2,6,6-tetramethyl-1-phenoxypiperidine-4-carbonyl)oxybenzoic acid is CC1(C)CC(C(=O)Oc2ccc(C(=O)O)cc2)CC(C)(C)N1Oc1ccccc1.
What is the InChIKey of 4-(2,2,6,6-tetramethyl-1-phenoxypiperidine-4-carbonyl)oxybenzoic acid?
The InChIKey is DGYLSHYBHHNYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-22(2)14-17(21(27)28-18-12-10-16(11-13-18)20(25)26)15-23(3,4)24(22)29-19-8-6-5-7-9-19/h5-13,17H,14-15H2,1-4H3,(H,25,26).
What are the key properties of 4-(2,2,6,6-tetramethyl-1-phenoxypiperidine-4-carbonyl)oxybenzoic acid?
4-(2,2,6,6-tetramethyl-1-phenoxypiperidine-4-carbonyl)oxybenzoic acid has a molecular weight of 397.47 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,6,6-tetramethyl-1-phenoxypiperidine-4-carbonyl)oxybenzoic acid is sourced from PubChem (CID 118941568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).