ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate

C25H27FN2O5 — CID 108930235

IUPACethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCC2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H27FN2O5/c1-2-32-25(31)33-22-10-6-20(7-11-22)24(30)27-17-19-13-15-28(16-14-19)23(29)12-5-18-3-8-21(26)9-4-18/h3-12,19H,2,13-17H2,1H3,(H,27,30)/b12-5+
InChIKeyJUNSFTQCLFUQQX-LFYBBSHMSA-N
MW454.50 g/mol
LogP4.04
Rot. Bonds7

About ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate

ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate (PubChem CID 108930235) has the molecular formula C25H27FN2O5 and a molecular weight of 454.50 g/mol. Its IUPAC name is ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
PubChem CID108930235
Molecular FormulaC25H27FN2O5
Molecular Weight454.50 g/mol
Exact Mass454.19
IUPAC Nameethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCC2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C25H27FN2O5/c1-2-32-25(31)33-22-10-6-20(7-11-22)24(30)27-17-19-13-15-28(16-14-19)23(29)12-5-18-3-8-21(26)9-4-18/h3-12,19H,2,13-17H2,1H3,(H,27,30)/b12-5+
InChIKeyJUNSFTQCLFUQQX-LFYBBSHMSA-N
XLogP4.04
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108930237
ethyl [4-[[1-[(E)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930249
[4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108930265
ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108559064
ethyl [4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930171
[3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927347
ethyl [4-[[1-(3-methoxypropanoyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930091
ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate
CID 108929880
(E)-1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 80546636
[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108929937
ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930107
ethyl [4-[[1-(2-methoxybenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108929913

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate (CID 108930235) is ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCC2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate?
The InChIKey is JUNSFTQCLFUQQX-LFYBBSHMSA-N. The full InChI is InChI=1S/C25H27FN2O5/c1-2-32-25(31)33-22-10-6-20(7-11-22)24(30)27-17-19-13-15-28(16-14-19)23(29)12-5-18-3-8-21(26)9-4-18/h3-12,19H,2,13-17H2,1H3,(H,27,30)/b12-5+.
What are the key properties of ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate?
ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate has a molecular weight of 454.50 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108930235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).