ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate

C22H23FN2O5 — CID 108548597

IUPACethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H23FN2O5/c1-2-29-22(28)30-17-9-7-15(8-10-17)20(26)24-16-11-13-25(14-12-16)21(27)18-5-3-4-6-19(18)23/h3-10,16H,2,11-14H2,1H3,(H,24,26)
InChIKeyBKJGNQYFLNBAOE-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.40
Rot. Bonds5

About ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate

ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate (PubChem CID 108548597) has the molecular formula C22H23FN2O5 and a molecular weight of 414.43 g/mol. Its IUPAC name is ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
PubChem CID108548597
Molecular FormulaC22H23FN2O5
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Nameethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)cc1
InChIInChI=1S/C22H23FN2O5/c1-2-29-22(28)30-17-9-7-15(8-10-17)20(26)24-16-11-13-25(14-12-16)21(27)18-5-3-4-6-19(18)23/h3-10,16H,2,11-14H2,1H3,(H,24,26)
InChIKeyBKJGNQYFLNBAOE-UHFFFAOYSA-N
XLogP3.40
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[1-(2,5-dichlorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930386
ethyl [4-[4-[[2-(trifluoromethyl)benzoyl]amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930391
[4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108558614
4-amino-N-[1-(2-fluorobenzoyl)piperidin-4-yl]benzamide;hydrochloride
CID 119710955
ethyl [4-[[1-(furan-2-carbonyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548603
ethyl [4-[[1-(2-methylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548646
ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108551456
[4-[4-(ethoxycarbonylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108563374
ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108559064
[4-[[1-(2-cyclopentylacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930472
ethyl [4-[2-[(2-fluorobenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537531
[4-[[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108548636

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate (CID 108548597) is ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)c3ccccc3F)CC2)cc1.
What is the InChIKey of ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate?
The InChIKey is BKJGNQYFLNBAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O5/c1-2-29-22(28)30-17-9-7-15(8-10-17)20(26)24-16-11-13-25(14-12-16)21(27)18-5-3-4-6-19(18)23/h3-10,16H,2,11-14H2,1H3,(H,24,26).
What are the key properties of ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate?
ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate has a molecular weight of 414.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108548597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).