ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate

C22H24N2O8 — CID 108551456

IUPACethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(NC(=O)c3cc(O)c(O)c(O)c3)CC2)cc1
InChIInChI=1S/C22H24N2O8/c1-2-31-22(30)32-16-5-3-13(4-6-16)21(29)24-9-7-15(8-10-24)23-20(28)14-11-17(25)19(27)18(26)12-14/h3-6,11-12,15,25-27H,2,7-10H2,1H3,(H,23,28)
InChIKeyVIYXJHBPIJFGOG-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.37
Rot. Bonds5

About ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate

ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate (PubChem CID 108551456) has the molecular formula C22H24N2O8 and a molecular weight of 444.44 g/mol. Its IUPAC name is ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate
PubChem CID108551456
Molecular FormulaC22H24N2O8
Molecular Weight444.44 g/mol
Exact Mass444.15
IUPAC Nameethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(NC(=O)c3cc(O)c(O)c(O)c3)CC2)cc1
InChIInChI=1S/C22H24N2O8/c1-2-31-22(30)32-16-5-3-13(4-6-16)21(29)24-9-7-15(8-10-24)23-20(28)14-11-17(25)19(27)18(26)12-14/h3-6,11-12,15,25-27H,2,7-10H2,1H3,(H,23,28)
InChIKeyVIYXJHBPIJFGOG-UHFFFAOYSA-N
XLogP2.37
TPSA145.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(ethoxycarbonylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108563374
[4-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108557245
3,4,5-trihydroxy-N-[1-(4-methylbenzoyl)piperidin-4-yl]benzamide
CID 108551461
[4-[[1-(2,5-dichlorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930386
[4-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108548636
ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548597
ethyl [4-[[1-(2-methylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548646
[4-[4-(3,3-dimethylbutanoylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108563377
[4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108558614
ethyl [4-[4-(2-methylpropoxycarbonylamino)piperidine-1-carbonyl]phenyl] carbonate
CID 108563373
ethyl [4-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548603
ethyl [4-[4-[[2-(trifluoromethyl)benzoyl]amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930391

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate (CID 108551456) is ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCC(NC(=O)c3cc(O)c(O)c(O)c3)CC2)cc1.
What is the InChIKey of ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate?
The InChIKey is VIYXJHBPIJFGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O8/c1-2-31-22(30)32-16-5-3-13(4-6-16)21(29)24-9-7-15(8-10-24)23-20(28)14-11-17(25)19(27)18(26)12-14/h3-6,11-12,15,25-27H,2,7-10H2,1H3,(H,23,28).
What are the key properties of ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate has a molecular weight of 444.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108551456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).