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

C21H28N2O5 — CID 108930249

IUPACethyl [4-[[1-[(E)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
SMILESCC/C=C/C(=O)N1CCC(CNC(=O)c2ccc(OC(=O)OCC)cc2)CC1
InChIInChI=1S/C21H28N2O5/c1-3-5-6-19(24)23-13-11-16(12-14-23)15-22-20(25)17-7-9-18(10-8-17)28-21(26)27-4-2/h5-10,16H,3-4,11-15H2,1-2H3,(H,22,25)/b6-5+
InChIKeyKSFGJGCWRDLXRT-AATRIKPKSA-N
MW388.46 g/mol
LogP3.16
Rot. Bonds7

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

ethyl [4-[[1-[(E)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate (PubChem CID 108930249) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is ethyl [4-[[1-[(E)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[1-[(E)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
PubChem CID108930249
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Nameethyl [4-[[1-[(E)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
SMILESCC/C=C/C(=O)N1CCC(CNC(=O)c2ccc(OC(=O)OCC)cc2)CC1
InChIInChI=1S/C21H28N2O5/c1-3-5-6-19(24)23-13-11-16(12-14-23)15-22-20(25)17-7-9-18(10-8-17)28-21(26)27-4-2/h5-10,16H,3-4,11-15H2,1-2H3,(H,22,25)/b6-5+
InChIKeyKSFGJGCWRDLXRT-AATRIKPKSA-N
XLogP3.16
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.16
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

ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930235
[4-[[1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108930237
[4-[[1-(2-cyclopentylideneacetyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108930265
ethyl [4-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930107
ethyl [4-[[1-(3-methoxypropanoyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930091
[4-[[1-(4-chlorobenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108929937
ethyl [4-[[1-[2-(4-methylphenyl)acetyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930171
ethyl [4-[[1-(2-methoxybenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108929913
[4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930544
ethyl [4-[[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108559064
ethyl [4-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108929904
ethyl [4-[4-[(pyrazine-2-carbonylamino)methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930118

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[1-[(E)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[1-[(E)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate (CID 108930249) is ethyl [4-[[1-[(E)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[1-[(E)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[1-[(E)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate is CC/C=C/C(=O)N1CCC(CNC(=O)c2ccc(OC(=O)OCC)cc2)CC1.
What is the InChIKey of ethyl [4-[[1-[(E)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate?
The InChIKey is KSFGJGCWRDLXRT-AATRIKPKSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-3-5-6-19(24)23-13-11-16(12-14-23)15-22-20(25)17-7-9-18(10-8-17)28-21(26)27-4-2/h5-10,16H,3-4,11-15H2,1-2H3,(H,22,25)/b6-5+.
What are the key properties of ethyl [4-[[1-[(E)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate?
ethyl [4-[[1-[(E)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate has a molecular weight of 388.46 g/mol, XLogP of 3.16, 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)-pent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108930249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).